4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile

C18H11N5OS — CID 156860300

IUPAC4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c[nH]n(-c3ccc(-c4nccs4)cn3)c2=O)cc1
InChIInChI=1S/C18H11N5OS/c19-9-12-1-3-13(4-2-12)15-11-22-23(18(15)24)16-6-5-14(10-21-16)17-20-7-8-25-17/h1-8,10-11,22H
InChIKeyMLKRPKKMWCEUJE-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.22
Rot. Bonds3

About 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile

4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile (PubChem CID 156860300) has the molecular formula C18H11N5OS and a molecular weight of 345.39 g/mol. Its IUPAC name is 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile
PubChem CID156860300
Molecular FormulaC18H11N5OS
Molecular Weight345.39 g/mol
Exact Mass345.07
IUPAC Name4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c[nH]n(-c3ccc(-c4nccs4)cn3)c2=O)cc1
InChIInChI=1S/C18H11N5OS/c19-9-12-1-3-13(4-2-12)15-11-22-23(18(15)24)16-6-5-14(10-21-16)17-20-7-8-25-17/h1-8,10-11,22H
InChIKeyMLKRPKKMWCEUJE-UHFFFAOYSA-N
XLogP3.22
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile (CID 156860300) is 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile is N#Cc1ccc(-c2c[nH]n(-c3ccc(-c4nccs4)cn3)c2=O)cc1.
What is the InChIKey of 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is MLKRPKKMWCEUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5OS/c19-9-12-1-3-13(4-2-12)15-11-22-23(18(15)24)16-6-5-14(10-21-16)17-20-7-8-25-17/h1-8,10-11,22H.
What are the key properties of 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile?
4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 345.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-2-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 156860300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).