1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid

C17H13ClN2O4 — CID 175250676

IUPAC1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Cl)c(-c2ccccc2O)c1CO
InChIInChI=1S/C17H13ClN2O4/c18-12-6-2-3-7-13(12)20-16(10-5-1-4-8-14(10)22)11(9-21)15(19-20)17(23)24/h1-8,21-22H,9H2,(H,23,24)
InChIKeyLEUZSUFQRVLQQV-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.09
Rot. Bonds4

About 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid

1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid (PubChem CID 175250676) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid
PubChem CID175250676
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Cl)c(-c2ccccc2O)c1CO
InChIInChI=1S/C17H13ClN2O4/c18-12-6-2-3-7-13(12)20-16(10-5-1-4-8-14(10)22)11(9-21)15(19-20)17(23)24/h1-8,21-22H,9H2,(H,23,24)
InChIKeyLEUZSUFQRVLQQV-UHFFFAOYSA-N
XLogP3.09
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid (CID 175250676) is 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2Cl)c(-c2ccccc2O)c1CO.
What is the InChIKey of 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid?
The InChIKey is LEUZSUFQRVLQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c18-12-6-2-3-7-13(12)20-16(10-5-1-4-8-14(10)22)11(9-21)15(19-20)17(23)24/h1-8,21-22H,9H2,(H,23,24).
What are the key properties of 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid?
1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid has a molecular weight of 344.75 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-(2-hydroxyphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 175250676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).