1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-methyl-5-propylpyrazole-3-carboxamide

2.1.2 InChI

InChI=1S/C22H32N6O5S/c1-5-7-17-19(20(21(23)29)27(4)25-17)24-22(30)16-14-15(8-9-18(16)33-6-2)34(31,32)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H2,23,29)(H,24,30)

2.1.3 InChI Key

IFFGTBBYPRZJLD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC1=NN(C(=C1NC(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCN(CC3)C)OCC)C(=O)N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 200575-15-1

2. 1h-pyrazole-5-carboxamide, 4-[[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]benzoyl]amino]-1-methyl-3-propyl-

3. 4-[[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoyl]amino]-2-methyl-5-propylpyrazole-3-carboxamide

4. 4-[[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]benzoyl]amino]-1-methyl-3-propyl-1h-pyrazole-5-carboxamide

5. 4-{{2-ethoxy-5-[(4-methyl-1-piperazinyl)-sulfonyl]-benzoyl}-amino}-1-methyl-3-propyl-1h-pyrazole-5-carboxamide

6. Sildenafil Impurity 22

7. Schembl4565717

8. Dtxsid70451969

9. Bcp34322

10. Zinc21992760

11. Akos015963189

12. Ac-20141

13. Db-050324

14. Ft-0617331

15. A814208

16. 1-methyl-3-propyl-4-[2-ethoxy-5-(4-methylpiperazinosulfonyl)phenylcarbonylamino]-1h-pyrazole-5-carboxamide

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₂N₆O₅S
Molecular Weight	492.6 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	148
Heavy Atom Count	34
Formal Charge	0
Complexity	813
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	1

CAS 200575-15-1

CAS 200575-15-1

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