6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile

C12H9ClN4O — CID 137373959

IUPAC6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile
SMILESCC(=O)Cn1cc(-c2ccc(C#N)nc2Cl)cn1
InChIInChI=1S/C12H9ClN4O/c1-8(18)6-17-7-9(5-15-17)11-3-2-10(4-14)16-12(11)13/h2-3,5,7H,6H2,1H3
InChIKeyRUIIADVQTDOOFV-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.06
Rot. Bonds3

About 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile

6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile (PubChem CID 137373959) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile
PubChem CID137373959
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile
SMILESCC(=O)Cn1cc(-c2ccc(C#N)nc2Cl)cn1
InChIInChI=1S/C12H9ClN4O/c1-8(18)6-17-7-9(5-15-17)11-3-2-10(4-14)16-12(11)13/h2-3,5,7H,6H2,1H3
InChIKeyRUIIADVQTDOOFV-UHFFFAOYSA-N
XLogP2.06
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 147743300
6-chloro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 129285789
6-chloro-5-[1-[(2,2-difluoro-1-methylcyclopropyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 137374233
6-chloro-5-[1-[(1,3-dihydroxycyclobutyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 137373955
6-chloro-5-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 137391908
2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 171663223
5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylpyrazolo[1,5-a]pyridin-6-yl)pyridine-2-carbonitrile
CID 137374338
6-chloro-5-[1-(cyclopentylmethyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide
CID 129301785
2-[4-(2-phenylphenyl)pyrazol-1-yl]acetamide
CID 121499014
5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile
CID 137373863
6-(2H-benzotriazol-5-yl)-5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 137371521
6-(3-chloroquinolin-7-yl)-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 137374153

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile (CID 137373959) is 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile is CC(=O)Cn1cc(-c2ccc(C#N)nc2Cl)cn1.
What is the InChIKey of 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile?
The InChIKey is RUIIADVQTDOOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-8(18)6-17-7-9(5-15-17)11-3-2-10(4-14)16-12(11)13/h2-3,5,7H,6H2,1H3.
What are the key properties of 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile?
6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile has a molecular weight of 260.68 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[1-(2-oxopropyl)pyrazol-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 137373959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).