(2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile

C24H21N3O — CID 2192433

IUPAC(2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile
SMILESCOc1ccc(C2=C[C@H](c3ccccc3)N([C@H](C#N)c3ccccc3)N2)cc1
InChIInChI=1S/C24H21N3O/c1-28-21-14-12-18(13-15-21)22-16-23(19-8-4-2-5-9-19)27(26-22)24(17-25)20-10-6-3-7-11-20/h2-16,23-24,26H,1H3/t23-,24-/m1/s1
InChIKeyCXIREMMLHFHLHR-DNQXCXABSA-N
MW367.45 g/mol
LogP4.86
Rot. Bonds5

About (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile

(2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile (PubChem CID 2192433) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile
PubChem CID2192433
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name(2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile
SMILESCOc1ccc(C2=C[C@H](c3ccccc3)N([C@H](C#N)c3ccccc3)N2)cc1
InChIInChI=1S/C24H21N3O/c1-28-21-14-12-18(13-15-21)22-16-23(19-8-4-2-5-9-19)27(26-22)24(17-25)20-10-6-3-7-11-20/h2-16,23-24,26H,1H3/t23-,24-/m1/s1
InChIKeyCXIREMMLHFHLHR-DNQXCXABSA-N
XLogP4.86
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile?
The IUPAC name of (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile (CID 2192433) is (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile is COc1ccc(C2=C[C@H](c3ccccc3)N([C@H](C#N)c3ccccc3)N2)cc1.
What is the InChIKey of (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile?
The InChIKey is CXIREMMLHFHLHR-DNQXCXABSA-N. The full InChI is InChI=1S/C24H21N3O/c1-28-21-14-12-18(13-15-21)22-16-23(19-8-4-2-5-9-19)27(26-22)24(17-25)20-10-6-3-7-11-20/h2-16,23-24,26H,1H3/t23-,24-/m1/s1.
What are the key properties of (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile?
(2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile has a molecular weight of 367.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-1,3-dihydropyrazol-2-yl]-2-phenylacetonitrile is sourced from PubChem (CID 2192433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).