4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride

C16H12Cl2N2O3 — CID 170556883

IUPAC4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)c2O)cc1
InChIInChI=1S/C16H11ClN2O3.ClH/c17-12-7-5-10(6-8-12)14-15(20)13(18-19-14)9-1-3-11(4-2-9)16(21)22;/h1-8,20H,(H,18,19)(H,21,22);1H
InChIKeyKDBXYPQCYCFFEC-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.22
Rot. Bonds3

About 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride

4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride (PubChem CID 170556883) has the molecular formula C16H12Cl2N2O3 and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride
PubChem CID170556883
Molecular FormulaC16H12Cl2N2O3
Molecular Weight351.19 g/mol
Exact Mass350.02
IUPAC Name4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)c2O)cc1
InChIInChI=1S/C16H11ClN2O3.ClH/c17-12-7-5-10(6-8-12)14-15(20)13(18-19-14)9-1-3-11(4-2-9)16(21)22;/h1-8,20H,(H,18,19)(H,21,22);1H
InChIKeyKDBXYPQCYCFFEC-UHFFFAOYSA-N
XLogP4.22
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride (CID 170556883) is 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)c2O)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride?
The InChIKey is KDBXYPQCYCFFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3.ClH/c17-12-7-5-10(6-8-12)14-15(20)13(18-19-14)9-1-3-11(4-2-9)16(21)22;/h1-8,20H,(H,18,19)(H,21,22);1H.
What are the key properties of 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride?
4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride has a molecular weight of 351.19 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-hydroxy-1H-pyrazol-3-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 170556883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).