2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid

C13H9ClN2O4 — CID 50888910

IUPAC2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(Cl)c(C(=O)O)c2)c2c1CC(=O)O2
InChIInChI=1S/C13H9ClN2O4/c1-6-8-5-11(17)20-12(8)16(15-6)7-2-3-10(14)9(4-7)13(18)19/h2-4H,5H2,1H3,(H,18,19)
InChIKeyAGWSSVNLUFQLCG-UHFFFAOYSA-N
MW292.68 g/mol
LogP1.99
Rot. Bonds2

About 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid

2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid (PubChem CID 50888910) has the molecular formula C13H9ClN2O4 and a molecular weight of 292.68 g/mol. Its IUPAC name is 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid
PubChem CID50888910
Molecular FormulaC13H9ClN2O4
Molecular Weight292.68 g/mol
Exact Mass292.03
IUPAC Name2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2ccc(Cl)c(C(=O)O)c2)c2c1CC(=O)O2
InChIInChI=1S/C13H9ClN2O4/c1-6-8-5-11(17)20-12(8)16(15-6)7-2-3-10(14)9(4-7)13(18)19/h2-4H,5H2,1H3,(H,18,19)
InChIKeyAGWSSVNLUFQLCG-UHFFFAOYSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid (CID 50888910) is 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid is Cc1nn(-c2ccc(Cl)c(C(=O)O)c2)c2c1CC(=O)O2.
What is the InChIKey of 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid?
The InChIKey is AGWSSVNLUFQLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4/c1-6-8-5-11(17)20-12(8)16(15-6)7-2-3-10(14)9(4-7)13(18)19/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid?
2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid has a molecular weight of 292.68 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-methyl-5-oxo-4H-furo[3,2-d]pyrazol-1-yl)benzoic acid is sourced from PubChem (CID 50888910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).