4-chloro-1H-pyrazole-5-carboxylic acid

C4H3ClN2O2 — CID 589702

IUPAC4-chloro-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1Cl
InChIInChI=1S/C4H3ClN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
InChIKeyZOLUACWHRMUETA-UHFFFAOYSA-N
MW146.53 g/mol
LogP0.76
Rot. Bonds1

About 4-chloro-1H-pyrazole-5-carboxylic acid

4-chloro-1H-pyrazole-5-carboxylic acid (PubChem CID 589702) has the molecular formula C4H3ClN2O2 and a molecular weight of 146.53 g/mol. Its IUPAC name is 4-chloro-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1H-pyrazole-5-carboxylic acid
PubChem CID589702
Molecular FormulaC4H3ClN2O2
Molecular Weight146.53 g/mol
Exact Mass145.99
IUPAC Name4-chloro-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1Cl
InChIInChI=1S/C4H3ClN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
InChIKeyZOLUACWHRMUETA-UHFFFAOYSA-N
XLogP0.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.53
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-chloro-1H-pyrazole-5-carboxylic acid (CID 589702) is 4-chloro-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1Cl.
What is the InChIKey of 4-chloro-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZOLUACWHRMUETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9).
What are the key properties of 4-chloro-1H-pyrazole-5-carboxylic acid?
4-chloro-1H-pyrazole-5-carboxylic acid has a molecular weight of 146.53 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 589702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).