3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride

C10H9ClN2O2 — CID 53407684

IUPAC3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C10H8N2O2.ClH/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9;/h1-6H,(H,11,12)(H,13,14);1H
InChIKeyUYWUOHSNTVQTEL-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.20
Rot. Bonds2

About 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride

3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride (PubChem CID 53407684) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride
PubChem CID53407684
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C10H8N2O2.ClH/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9;/h1-6H,(H,11,12)(H,13,14);1H
InChIKeyUYWUOHSNTVQTEL-UHFFFAOYSA-N
XLogP2.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride?
The IUPAC name of 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride (CID 53407684) is 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride.
What is the SMILES notation for 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride?
The canonical SMILES for 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(-c2cn[nH]c2)c1.
What is the InChIKey of 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride?
The InChIKey is UYWUOHSNTVQTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.ClH/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9;/h1-6H,(H,11,12)(H,13,14);1H.
What are the key properties of 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride?
3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride has a molecular weight of 224.65 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 53407684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).