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Chemistry

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Also known as: Apx-115, 1395946-75-4, Ewha-18278, Unii-q99g5ze5u5, Q99g5ze5u5, 3-phenyl-4-propyl-1-(pyridin-2-yl)-1h-pyrazol-5-ol hydrochloride

Molecular Formula

C₁₇H₁₈ClN₃O

Molecular Weight

315.8 g/mol

InChI Key

YEEIHSUMLNXRMI-UHFFFAOYSA-N

FDA UNII

Q99G5ZE5U5

1 2D Structure

APX-115

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-phenyl-4-propyl-2-pyridin-2-yl-1H-pyrazol-3-one;hydrochloride

2.1.2 InChI

InChI=1S/C17H17N3O.ClH/c1-2-8-14-16(13-9-4-3-5-10-13)19-20(17(14)21)15-11-6-7-12-18-15;/h3-7,9-12,19H,2,8H2,1H3;1H

2.1.3 InChI Key

YEEIHSUMLNXRMI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=C(NN(C1=O)C2=CC=CC=N2)C3=CC=CC=C3.Cl

2.2 Other Identifiers

2.2.1 UNII

Q99G5ZE5U5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-phenyl-1-(pyridin-2-yl)-4-propyl-1h-5-hydroxypyrazole Hcl

2. 3-phenyl-4-propyl-1-(2-pyridinyl)-1h-pyrazol-5-ol

3. 3-phenyl-4-propyl-1-(2-pyridinyl)-1h-pyrazol-5-ol Hydrochloride

4. Apx-115

5. Apx-115 Free Base

6. Ewha-18278

7. Ewha-18278 Free Base

8. Isuzinaxib

2.3.2 Depositor-Supplied Synonyms

1. Apx-115

2. 1395946-75-4

3. Ewha-18278

4. Unii-q99g5ze5u5

5. Q99g5ze5u5

6. 3-phenyl-4-propyl-1-(pyridin-2-yl)-1h-pyrazol-5-ol Hydrochloride

7. 3-phenyl-4-propyl-1-(2-pyridinyl)-1h-pyrazol-5-ol Hydrochloride

8. 5-phenyl-4-propyl-2-pyridin-2-yl-1h-pyrazol-3-one;hydrochloride

9. 1-(pyridin-2-yl)-3-phenyl-4-propyl-1h-pyrazol-5-ol Hydrochloride

10. 1h-pyrazol-5-ol, 3-phenyl-4-propyl-1-(2-pyridinyl)-, Hydrochloride (1:1)

11. Apx115

12. Apx-115 [who-dd]

13. Chembl4650358

14. Schembl15610231

15. Ex-a4040a

16. Vfc94675

17. Hy-120801

18. Cs-0079216

2.4 Create Date

2012-09-24

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈ClN₃O
Molecular Weight	315.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	315.1138399 g/mol
Monoisotopic Mass	315.1138399 g/mol
Topological Polar Surface Area	45.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	412
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2