6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid

C16H9ClN4O3 — CID 163758952

IUPAC6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
SMILESN#Cc1ccc(-c2c[nH]n(-c3ccc(C(=O)O)cn3)c2=O)c(Cl)c1
InChIInChI=1S/C16H9ClN4O3/c17-13-5-9(6-18)1-3-11(13)12-8-20-21(15(12)22)14-4-2-10(7-19-14)16(23)24/h1-5,7-8,20H,(H,23,24)
InChIKeyHAYIYCCMGMSFCW-UHFFFAOYSA-N
MW340.73 g/mol
LogP2.45
Rot. Bonds3

About 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid

6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid (PubChem CID 163758952) has the molecular formula C16H9ClN4O3 and a molecular weight of 340.73 g/mol. Its IUPAC name is 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
PubChem CID163758952
Molecular FormulaC16H9ClN4O3
Molecular Weight340.73 g/mol
Exact Mass340.04
IUPAC Name6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
SMILESN#Cc1ccc(-c2c[nH]n(-c3ccc(C(=O)O)cn3)c2=O)c(Cl)c1
InChIInChI=1S/C16H9ClN4O3/c17-13-5-9(6-18)1-3-11(13)12-8-20-21(15(12)22)14-4-2-10(7-19-14)16(23)24/h1-5,7-8,20H,(H,23,24)
InChIKeyHAYIYCCMGMSFCW-UHFFFAOYSA-N
XLogP2.45
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(4-cyano-2-hydroxyphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 166173549
6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846347
6-[4-(4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]-N-methylsulfonylpyridine-3-carboxamide
CID 156860293
[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium
CID 123729829
6-[4-[4-isocyano-2-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846346
6-[4-(4-butoxy-3-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846315
4-[3-oxo-2-(5-pyrazol-1-yl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
CID 156860318
6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 59603606
6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid;hydrochloride
CID 68752833
6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 70300519
3-(2-chloro-5-cyanophenyl)-1-(5-fluoro-2-pyridinyl)indazole-6-carboxylic acid
CID 134522738
ethane;6-(3-oxo-4-pyridin-3-yl-1H-pyrazol-2-yl)pyridine-3-carboxamide
CID 143687198

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid (CID 163758952) is 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid is N#Cc1ccc(-c2c[nH]n(-c3ccc(C(=O)O)cn3)c2=O)c(Cl)c1.
What is the InChIKey of 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is HAYIYCCMGMSFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O3/c17-13-5-9(6-18)1-3-11(13)12-8-20-21(15(12)22)14-4-2-10(7-19-14)16(23)24/h1-5,7-8,20H,(H,23,24).
What are the key properties of 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid?
6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 340.73 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-chloro-4-cyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163758952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).