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

C19H19N3O2 — CID 7282705

IUPAC(2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESCOc1cccc([C@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)c1O
InChIInChI=1S/C19H19N3O2/c1-13-11-16(14-7-4-3-5-8-14)22(21-13)17(12-20)15-9-6-10-18(24-2)19(15)23/h3-10,16-17,23H,11H2,1-2H3/t16-,17-/m0/s1
InChIKeyBCVANOKFMWNSTE-IRXDYDNUSA-N
MW321.38 g/mol
LogP3.79
Rot. Bonds4

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

(2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile (PubChem CID 7282705) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
PubChem CID7282705
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
SMILESCOc1cccc([C@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)c1O
InChIInChI=1S/C19H19N3O2/c1-13-11-16(14-7-4-3-5-8-14)22(21-13)17(12-20)15-9-6-10-18(24-2)19(15)23/h3-10,16-17,23H,11H2,1-2H3/t16-,17-/m0/s1
InChIKeyBCVANOKFMWNSTE-IRXDYDNUSA-N
XLogP3.79
TPSA68.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 759963
(2S)-2-(3,4-dimethoxyphenyl)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 25407358
(2R)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 7358008
(2R)-2-(3,4-dimethoxyphenyl)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 6552304
2-(2-methoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 2990922
(3R)-5-methyl-2,3-diphenyl-3,4-dihydropyrazole
CID 684236
2,6-Dimethoxy-phenol boronic acid
CID 68597712
(2S)-2-(4-chlorophenyl)-2-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]acetonitrile
CID 124712668
2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
CID 84758016
2-[(1-fluoropiperidin-4-yl)-hydroxymethyl]-6-methoxyphenol
CID 147693467
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
(2-hydroxy-3-methoxyphenyl)-(2-phenylazepan-1-yl)methanone
CID 102555243

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The IUPAC name of (2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile (CID 7282705) is (2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile.
What is the SMILES notation for (2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The canonical SMILES for (2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile is COc1cccc([C@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)c1O.
What is the InChIKey of (2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
The InChIKey is BCVANOKFMWNSTE-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-13-11-16(14-7-4-3-5-8-14)22(21-13)17(12-20)15-9-6-10-18(24-2)19(15)23/h3-10,16-17,23H,11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile?
(2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile has a molecular weight of 321.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-hydroxy-3-methoxyphenyl)-2-[(3S)-5-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]acetonitrile is sourced from PubChem (CID 7282705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).