6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C13H8ClN3O4 — CID 137004143

IUPAC6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)C(=O)C(c1ccccc1Cl)C(=O)N2
InChIInChI=1S/C13H8ClN3O4/c14-7-4-2-1-3-6(7)10-11(18)15-9-5-8(13(20)21)16-17(9)12(10)19/h1-5,10H,(H,15,18)(H,20,21)
InChIKeyIHOYNXTTYOCNMB-UHFFFAOYSA-N
MW305.68 g/mol
LogP1.61
Rot. Bonds2

About 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 137004143) has the molecular formula C13H8ClN3O4 and a molecular weight of 305.68 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID137004143
Molecular FormulaC13H8ClN3O4
Molecular Weight305.68 g/mol
Exact Mass305.02
IUPAC Name6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)C(=O)C(c1ccccc1Cl)C(=O)N2
InChIInChI=1S/C13H8ClN3O4/c14-7-4-2-1-3-6(7)10-11(18)15-9-5-8(13(20)21)16-17(9)12(10)19/h1-5,10H,(H,15,18)(H,20,21)
InChIKeyIHOYNXTTYOCNMB-UHFFFAOYSA-N
XLogP1.61
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione
CID 22417598
4-(2-chlorophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 21411664
5-(2-chlorophenyl)-1-pent-4-ynyl-1,3-diazinane-2,4,6-trione
CID 106222280
5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid
CID 23630922
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421466
4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridazine-3,5-dicarboxylic acid
CID 21163013
2,3-dihydro-1H-imidazo[2,1-e]pyrazole-6-carboxylic acid
CID 135741953
5-amino-1-(3-chlorophenyl)pyrazole-3-carboxylic acid
CID 82116964
4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
3-phenyl-2,3-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxylic acid
CID 136504033
1-(2-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid
CID 43381485
ethane;6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
CID 136660737

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 137004143) is 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2n(n1)C(=O)C(c1ccccc1Cl)C(=O)N2.
What is the InChIKey of 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is IHOYNXTTYOCNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4/c14-7-4-2-1-3-6(7)10-11(18)15-9-5-8(13(20)21)16-17(9)12(10)19/h1-5,10H,(H,15,18)(H,20,21).
What are the key properties of 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 305.68 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-5,7-dioxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 137004143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).