3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

C10H7ClN2O3 — CID 84700819

IUPAC3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(Cl)c2)[nH][nH]c1=O
InChIInChI=1S/C10H7ClN2O3/c11-6-3-1-2-5(4-6)8-7(10(15)16)9(14)13-12-8/h1-4H,(H,15,16)(H2,12,13,14)
InChIKeyYCJVKBBDXIHCRM-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.72
Rot. Bonds2

About 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 84700819) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID84700819
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(Cl)c2)[nH][nH]c1=O
InChIInChI=1S/C10H7ClN2O3/c11-6-3-1-2-5(4-6)8-7(10(15)16)9(14)13-12-8/h1-4H,(H,15,16)(H2,12,13,14)
InChIKeyYCJVKBBDXIHCRM-UHFFFAOYSA-N
XLogP1.72
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
CID 82477251
3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid
CID 139733778
5-(3-chlorophenyl)-3-oxo-1,2-oxazole-4-carboxylic acid
CID 82388212
5,6-bis(3-chlorophenyl)-1,4-dihydropyrazine-2,3-dione
CID 132588453
4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one
CID 4715329
2-amino-4-[3-(3-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405860
5-(3-chlorophenyl)-6-oxo-1H-pyrazine-2-carboxylic acid
CID 57361876
6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 166272958
3-(2-fluorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
CID 84687356
4-(3-chlorophenyl)-1H-pyrrole-2-carboxylic acid
CID 83536330
6-(3-chlorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxylic acid
CID 14075336
2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]acetic acid
CID 105498355

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 84700819) is 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is O=C(O)c1c(-c2cccc(Cl)c2)[nH][nH]c1=O.
What is the InChIKey of 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is YCJVKBBDXIHCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c11-6-3-1-2-5(4-6)8-7(10(15)16)9(14)13-12-8/h1-4H,(H,15,16)(H2,12,13,14).
What are the key properties of 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 238.63 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 84700819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).