(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile

C20H21N3O2 — CID 759963

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESCOc1ccc([C@@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C20H21N3O2/c1-14-11-17(15-7-5-4-6-8-15)23(22-14)18(13-21)16-9-10-19(24-2)20(12-16)25-3/h4-10,12,17-18H,11H2,1-3H3/t17-,18-/m1/s1
InChIKeyVEBXWEIDCNURCO-QZTJIDSGSA-N
MW335.41 g/mol
LogP4.09
Rot. Bonds5

About (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile

(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile (PubChem CID 759963) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
PubChem CID759963
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESCOc1ccc([C@@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C20H21N3O2/c1-14-11-17(15-7-5-4-6-8-15)23(22-14)18(13-21)16-9-10-19(24-2)20(12-16)25-3/h4-10,12,17-18H,11H2,1-3H3/t17-,18-/m1/s1
InChIKeyVEBXWEIDCNURCO-QZTJIDSGSA-N
XLogP4.09
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 25407358
(2R)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 6552304
(2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 7282705
(2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 723236
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 124712668
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
CID 84756670
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(3-hydroxy-4-methoxyphenyl)-2-(2-phenylmorpholin-4-yl)acetonitrile
CID 52985681
2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile
CID 139593798
(3R)-5-methyl-2,3-diphenyl-3,4-dihydropyrazole
CID 684236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile (CID 759963) is (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile is COc1ccc([C@@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The InChIKey is VEBXWEIDCNURCO-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14-11-17(15-7-5-4-6-8-15)23(22-14)18(13-21)16-9-10-19(24-2)20(12-16)25-3/h4-10,12,17-18H,11H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile has a molecular weight of 335.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile is sourced from PubChem (CID 759963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).