4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

C22H21N3O2 — CID 90392328

IUPAC4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc([C@@]3(O)CCC(O)C3)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H21N3O2/c1-15-2-6-17(7-3-15)20-12-21(22(27)11-10-19(26)13-22)24-25(20)18-8-4-16(14-23)5-9-18/h2-9,12,19,26-27H,10-11,13H2,1H3/t19?,22-/m1/s1
InChIKeyRMKCXLAPORXGCM-AVKWCDSFSA-N
MW359.43 g/mol
LogP3.45
Rot. Bonds3

About 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (PubChem CID 90392328) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
PubChem CID90392328
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc([C@@]3(O)CCC(O)C3)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H21N3O2/c1-15-2-6-17(7-3-15)20-12-21(22(27)11-10-19(26)13-22)24-25(20)18-8-4-16(14-23)5-9-18/h2-9,12,19,26-27H,10-11,13H2,1H3/t19?,22-/m1/s1
InChIKeyRMKCXLAPORXGCM-AVKWCDSFSA-N
XLogP3.45
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (CID 90392328) is 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is Cc1ccc(-c2cc([C@@]3(O)CCC(O)C3)nn2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is RMKCXLAPORXGCM-AVKWCDSFSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-15-2-6-17(7-3-15)20-12-21(22(27)11-10-19(26)13-22)24-25(20)18-8-4-16(14-23)5-9-18/h2-9,12,19,26-27H,10-11,13H2,1H3/t19?,22-/m1/s1.
What are the key properties of 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 90392328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).