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

C22H17N5O — CID 45483006

IUPAC2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2c(-c3ccnc(-c4cccnc4)c3)cnn2CC#N)c1
InChIInChI=1S/C22H17N5O/c1-15-9-18(11-19(28)10-15)22-20(14-26-27(22)8-5-23)16-4-7-25-21(12-16)17-3-2-6-24-13-17/h2-4,6-7,9-14,28H,8H2,1H3
InChIKeyGNSPDULAWGGKAY-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.21
Rot. Bonds4

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

2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile (PubChem CID 45483006) has the molecular formula C22H17N5O and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile
PubChem CID45483006
Molecular FormulaC22H17N5O
Molecular Weight367.41 g/mol
Exact Mass367.14
IUPAC Name2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2c(-c3ccnc(-c4cccnc4)c3)cnn2CC#N)c1
InChIInChI=1S/C22H17N5O/c1-15-9-18(11-19(28)10-15)22-20(14-26-27(22)8-5-23)16-4-7-25-21(12-16)17-3-2-6-24-13-17/h2-4,6-7,9-14,28H,8H2,1H3
InChIKeyGNSPDULAWGGKAY-UHFFFAOYSA-N
XLogP4.21
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile (CID 45483006) is 2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile is Cc1cc(O)cc(-c2c(-c3ccnc(-c4cccnc4)c3)cnn2CC#N)c1.
What is the InChIKey of 2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
The InChIKey is GNSPDULAWGGKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O/c1-15-9-18(11-19(28)10-15)22-20(14-26-27(22)8-5-23)16-4-7-25-21(12-16)17-3-2-6-24-13-17/h2-4,6-7,9-14,28H,8H2,1H3.
What are the key properties of 2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile?
2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile has a molecular weight of 367.41 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-hydroxy-5-methylphenyl)-4-(2-pyridin-3-yl-4-pyridinyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 45483006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).