(2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile

C22H21N3O — CID 90347465

IUPAC(2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile
SMILESCc1c(C(=O)C[C@@H](c2ccccc2)[C@@H](C#N)c2ccccc2)cnn1C
InChIInChI=1S/C22H21N3O/c1-16-21(15-24-25(16)2)22(26)13-19(17-9-5-3-6-10-17)20(14-23)18-11-7-4-8-12-18/h3-12,15,19-20H,13H2,1-2H3/t19-,20-/m0/s1
InChIKeyRFFHXRQBKAHOGD-PMACEKPBSA-N
MW343.43 g/mol
LogP4.39
Rot. Bonds6

About (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile

(2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile (PubChem CID 90347465) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile.

Molecular Properties

Compound Name(2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile
PubChem CID90347465
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name(2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile
SMILESCc1c(C(=O)C[C@@H](c2ccccc2)[C@@H](C#N)c2ccccc2)cnn1C
InChIInChI=1S/C22H21N3O/c1-16-21(15-24-25(16)2)22(26)13-19(17-9-5-3-6-10-17)20(14-23)18-11-7-4-8-12-18/h3-12,15,19-20H,13H2,1-2H3/t19-,20-/m0/s1
InChIKeyRFFHXRQBKAHOGD-PMACEKPBSA-N
XLogP4.39
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-3,4-diphenylbutanoate
CID 20501978
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 114300138
N-(4-cyano-1-phenylpyrazol-5-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474111
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
[phenyl(pyridin-4-yl)methyl] 1,5-dimethylpyrazole-4-carboxylate
CID 51097573
1,5-dimethyl-N-phenylpyrazole-4-carboxamide
CID 13031735
4-(1,5-dimethylpyrazol-4-yl)-3-methyl-4-oxobutanoic acid
CID 79584024
ethane;5-methoxy-2,3-diphenylhex-5-enenitrile
CID 159295658
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
octyl 4-cyano-3,4-diphenylbutanoate
CID 12835019
4-cyano-3-(4-nitrophenyl)-4-phenylbutanoic acid
CID 12834912

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile?
The IUPAC name of (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile (CID 90347465) is (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile.
What is the SMILES notation for (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile?
The canonical SMILES for (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile is Cc1c(C(=O)C[C@@H](c2ccccc2)[C@@H](C#N)c2ccccc2)cnn1C.
What is the InChIKey of (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile?
The InChIKey is RFFHXRQBKAHOGD-PMACEKPBSA-N. The full InChI is InChI=1S/C22H21N3O/c1-16-21(15-24-25(16)2)22(26)13-19(17-9-5-3-6-10-17)20(14-23)18-11-7-4-8-12-18/h3-12,15,19-20H,13H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile?
(2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile has a molecular weight of 343.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-(1,5-dimethylpyrazol-4-yl)-5-oxo-2,3-diphenylpentanenitrile is sourced from PubChem (CID 90347465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).