6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C13H7ClN4O2 — CID 137004062

IUPAC6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1NC(=O)C(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C13H7ClN4O2/c14-9-3-1-7(2-4-9)10-12(19)17-11-8(5-15)6-16-18(11)13(10)20/h1-4,6,10H,(H,17,19)
InChIKeyNLCFLMABUQIRLU-UHFFFAOYSA-N
MW286.68 g/mol
LogP1.78
Rot. Bonds1

About 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 137004062) has the molecular formula C13H7ClN4O2 and a molecular weight of 286.68 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID137004062
Molecular FormulaC13H7ClN4O2
Molecular Weight286.68 g/mol
Exact Mass286.03
IUPAC Name6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1NC(=O)C(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C13H7ClN4O2/c14-9-3-1-7(2-4-9)10-12(19)17-11-8(5-15)6-16-18(11)13(10)20/h1-4,6,10H,(H,17,19)
InChIKeyNLCFLMABUQIRLU-UHFFFAOYSA-N
XLogP1.78
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonitrile
CID 82294958
6-(4-chlorophenyl)-2-ethoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136775594
(5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786255
5-(4-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
CID 106222259
dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate
CID 177448369
1-(4-chlorophenyl)-5-phenylpyrazole-4-carbonitrile
CID 15365439
6-(4-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136773890
5-amino-1-(5-chloro-2-fluorophenyl)pyrazole-4-carbonitrile
CID 122131474
(2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile
CID 177483266
7-amino-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
CID 3603328
5-(4-chlorophenyl)-1-(2-methoxypropyl)-1,3-diazinane-2,4,6-trione
CID 102702116
5-amino-1-[4-[3-(4-chlorophenyl)thiomorpholine-4-carbonyl]phenyl]pyrazole-4-carbonitrile
CID 102557392

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 137004062) is 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c1NC(=O)C(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is NLCFLMABUQIRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O2/c14-9-3-1-7(2-4-9)10-12(19)17-11-8(5-15)6-16-18(11)13(10)20/h1-4,6,10H,(H,17,19).
What are the key properties of 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 286.68 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137004062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).