2-chloropyrazole-3-carboxylic acid

C4H3ClN2O2 — CID 89407725

IUPAC2-chloropyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1Cl
InChIInChI=1S/C4H3ClN2O2/c5-7-3(4(8)9)1-2-6-7/h1-2H,(H,8,9)
InChIKeyQSIWJJFUJWNBOK-UHFFFAOYSA-N
MW146.53 g/mol
LogP0.58
Rot. Bonds1

About 2-chloropyrazole-3-carboxylic acid

2-chloropyrazole-3-carboxylic acid (PubChem CID 89407725) has the molecular formula C4H3ClN2O2 and a molecular weight of 146.53 g/mol. Its IUPAC name is 2-chloropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-chloropyrazole-3-carboxylic acid
PubChem CID89407725
Molecular FormulaC4H3ClN2O2
Molecular Weight146.53 g/mol
Exact Mass145.99
IUPAC Name2-chloropyrazole-3-carboxylic acid
SMILESO=C(O)c1ccnn1Cl
InChIInChI=1S/C4H3ClN2O2/c5-7-3(4(8)9)1-2-6-7/h1-2H,(H,8,9)
InChIKeyQSIWJJFUJWNBOK-UHFFFAOYSA-N
XLogP0.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.53
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloropyrazole-3-carboxylic acid?
The IUPAC name of 2-chloropyrazole-3-carboxylic acid (CID 89407725) is 2-chloropyrazole-3-carboxylic acid.
What is the SMILES notation for 2-chloropyrazole-3-carboxylic acid?
The canonical SMILES for 2-chloropyrazole-3-carboxylic acid is O=C(O)c1ccnn1Cl.
What is the InChIKey of 2-chloropyrazole-3-carboxylic acid?
The InChIKey is QSIWJJFUJWNBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O2/c5-7-3(4(8)9)1-2-6-7/h1-2H,(H,8,9).
What are the key properties of 2-chloropyrazole-3-carboxylic acid?
2-chloropyrazole-3-carboxylic acid has a molecular weight of 146.53 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyrazole-3-carboxylic acid is sourced from PubChem (CID 89407725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).