2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile

C23H18N4O — CID 45482646

IUPAC2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3)c2)c1
InChIInChI=1S/C23H18N4O/c1-16-11-19(13-20(28)12-16)23-21(15-27(26-23)10-8-24)18-7-9-25-22(14-18)17-5-3-2-4-6-17/h2-7,9,11-15,28H,10H2,1H3
InChIKeyNNGXDAOQBNIWDC-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.82
Rot. Bonds4

About 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile

2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile (PubChem CID 45482646) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile
PubChem CID45482646
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC Name2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3)c2)c1
InChIInChI=1S/C23H18N4O/c1-16-11-19(13-20(28)12-16)23-21(15-27(26-23)10-8-24)18-7-9-25-22(14-18)17-5-3-2-4-6-17/h2-7,9,11-15,28H,10H2,1H3
InChIKeyNNGXDAOQBNIWDC-UHFFFAOYSA-N
XLogP4.82
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile (CID 45482646) is 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile is Cc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3)c2)c1.
What is the InChIKey of 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
The InChIKey is NNGXDAOQBNIWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c1-16-11-19(13-20(28)12-16)23-21(15-27(26-23)10-8-24)18-7-9-25-22(14-18)17-5-3-2-4-6-17/h2-7,9,11-15,28H,10H2,1H3.
What are the key properties of 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile has a molecular weight of 366.42 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 45482646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).