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

C23H18BrN3 — CID 124714855

IUPAC(2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESN#C[C@H](c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H18BrN3/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
InChIKeyNFJDLFJJBCGKDP-XZOQPEGZSA-N
MW416.32 g/mol
LogP5.87
Rot. Bonds4

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

(2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile (PubChem CID 124714855) has the molecular formula C23H18BrN3 and a molecular weight of 416.32 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
PubChem CID124714855
Molecular FormulaC23H18BrN3
Molecular Weight416.32 g/mol
Exact Mass415.07
IUPAC Name(2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESN#C[C@H](c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C23H18BrN3/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
InChIKeyNFJDLFJJBCGKDP-XZOQPEGZSA-N
XLogP5.87
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 124712668
(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
(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
(3R)-5-(4-bromophenyl)-2-phenyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
CID 7290397
4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-6-phenylpyrimidine
CID 24807566
(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 759963
(3S)-3-(4-bromophenyl)-2-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7453348
(3R)-5-(4-bromophenyl)-2-(3-fluorophenyl)-3-phenyl-3,4-dihydropyrazole
CID 7452769
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
(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-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile (CID 124714855) is (2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile is N#C[C@H](c1ccc(Br)cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The InChIKey is NFJDLFJJBCGKDP-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H18BrN3/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-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
(2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile has a molecular weight of 416.32 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile is sourced from PubChem (CID 124714855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).