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

C23H18ClN3 — CID 124712668

IUPAC(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESN#C[C@H](c1ccc(Cl)cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H18ClN3/c24-20-13-11-19(12-14-20)23(16-25)27-22(18-9-5-2-6-10-18)15-21(26-27)17-7-3-1-4-8-17/h1-14,22-23H,15H2/t22-,23+/m0/s1
InChIKeyBQDVOCMNUGYZHR-XZOQPEGZSA-N
MW371.87 g/mol
LogP5.76
Rot. Bonds4

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

(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile (PubChem CID 124712668) has the molecular formula C23H18ClN3 and a molecular weight of 371.87 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
PubChem CID124712668
Molecular FormulaC23H18ClN3
Molecular Weight371.87 g/mol
Exact Mass371.12
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESN#C[C@H](c1ccc(Cl)cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H18ClN3/c24-20-13-11-19(12-14-20)23(16-25)27-22(18-9-5-2-6-10-18)15-21(26-27)17-7-3-1-4-8-17/h1-14,22-23H,15H2/t22-,23+/m0/s1
InChIKeyBQDVOCMNUGYZHR-XZOQPEGZSA-N
XLogP5.76
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.87
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 124714855
(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
(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 759963
2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
CID 3445126
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 101242618
3-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine
CID 127028763
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 5216035
5-(4-chlorophenyl)-2-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazole
CID 3770049
(3R)-5-(4-bromophenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7277369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile (CID 124712668) is (2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile is N#C[C@H](c1ccc(Cl)cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The InChIKey is BQDVOCMNUGYZHR-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H18ClN3/c24-20-13-11-19(12-14-20)23(16-25)27-22(18-9-5-2-6-10-18)15-21(26-27)17-7-3-1-4-8-17/h1-14,22-23H,15H2/t22-,23+/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile has a molecular weight of 371.87 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile is sourced from PubChem (CID 124712668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).