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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: R-cizolirtine, Cizolirtine, (+)-, (r)-(+)-cizolirtine, (r)-cizolirtine, Wl3jtg8v2h, 148981-62-8

Molecular Formula

C₁₅H₂₁N₃O

Molecular Weight

259.35 g/mol

InChI Key

DCMJBKFKXGPPMT-OAHLLOKOSA-N

FDA UNII

WL3JTG8V2H

1 2D Structure

Cizolirtine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-dimethyl-2-[(R)-(2-methylpyrazol-3-yl)-phenylmethoxy]ethanamine

2.1.2 InChI

InChI=1S/C15H21N3O/c1-17(2)11-12-19-15(13-7-5-4-6-8-13)14-9-10-16-18(14)3/h4-10,15H,11-12H2,1-3H3/t15-/m1/s1

2.1.3 InChI Key

DCMJBKFKXGPPMT-OAHLLOKOSA-N

2.1.4 Canonical SMILES

CN1C(=CC=N1)C(C2=CC=CC=C2)OCCN(C)C

2.1.5 Isomeric SMILES

CN1C(=CC=N1)[C@@H](C2=CC=CC=C2)OCCN(C)C

2.2 Other Identifiers

2.2.1 UNII

WL3JTG8V2H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. R-cizolirtine

2. Cizolirtine, (+)-

3. (r)-(+)-cizolirtine

4. (r)-cizolirtine

5. Wl3jtg8v2h

6. 148981-62-8

7. Unii-wl3jtg8v2h

8. Cizolirtine, (r)-

9. Chembl92357

10. Schembl2776433

11. Q27292702

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₁N₃O
Molecular Weight	259.35 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	259.168462302 g/mol
Monoisotopic Mass	259.168462302 g/mol
Topological Polar Surface Area	30.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	254
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1