4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile

C24H17N5O — CID 45483011

IUPAC4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(C#N)cc3)c2)c1
InChIInChI=1S/C24H17N5O/c1-16-10-20(12-21(30)11-16)24-22(15-29(28-24)9-7-25)19-6-8-27-23(13-19)18-4-2-17(14-26)3-5-18/h2-6,8,10-13,15,30H,9H2,1H3
InChIKeyGZKNOZOZZCZSRG-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.69
Rot. Bonds4

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

4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile (PubChem CID 45483011) has the molecular formula C24H17N5O and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile
PubChem CID45483011
Molecular FormulaC24H17N5O
Molecular Weight391.43 g/mol
Exact Mass391.14
IUPAC Name4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(C#N)cc3)c2)c1
InChIInChI=1S/C24H17N5O/c1-16-10-20(12-21(30)11-16)24-22(15-29(28-24)9-7-25)19-6-8-27-23(13-19)18-4-2-17(14-26)3-5-18/h2-6,8,10-13,15,30H,9H2,1H3
InChIKeyGZKNOZOZZCZSRG-UHFFFAOYSA-N
XLogP4.69
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile (CID 45483011) is 4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile is Cc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(C#N)cc3)c2)c1.
What is the InChIKey of 4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile?
The InChIKey is GZKNOZOZZCZSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O/c1-16-10-20(12-21(30)11-16)24-22(15-29(28-24)9-7-25)19-6-8-27-23(13-19)18-4-2-17(14-26)3-5-18/h2-6,8,10-13,15,30H,9H2,1H3.
What are the key properties of 4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile?
4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile has a molecular weight of 391.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 45483011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).