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

C25H23N3O2 — CID 25407358

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESCOc1ccc([C@@H](C#N)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C25H23N3O2/c1-29-24-14-13-20(15-25(24)30-2)23(17-26)28-22(19-11-7-4-8-12-19)16-21(27-28)18-9-5-3-6-10-18/h3-15,22-23H,16H2,1-2H3/t22-,23-/m1/s1
InChIKeyLXBMRKPVQBTWKB-DHIUTWEWSA-N
MW397.48 g/mol
LogP5.12
Rot. Bonds6

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

(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile (PubChem CID 25407358) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
PubChem CID25407358
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESCOc1ccc([C@@H](C#N)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C25H23N3O2/c1-29-24-14-13-20(15-25(24)30-2)23(17-26)28-22(19-11-7-4-8-12-19)16-21(27-28)18-9-5-3-6-10-18/h3-15,22-23H,16H2,1-2H3/t22-,23-/m1/s1
InChIKeyLXBMRKPVQBTWKB-DHIUTWEWSA-N
XLogP5.12
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 6552304
(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 759963
(2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 124714855
(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 124712668
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
(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
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
4-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 66488350
(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile (CID 25407358) is (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile is COc1ccc([C@@H](C#N)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The InChIKey is LXBMRKPVQBTWKB-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-29-24-14-13-20(15-25(24)30-2)23(17-26)28-22(19-11-7-4-8-12-19)16-21(27-28)18-9-5-3-6-10-18/h3-15,22-23H,16H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile has a molecular weight of 397.48 g/mol, XLogP of 5.12, 6 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)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile is sourced from PubChem (CID 25407358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).