2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one

C12H13ClN2O2 — CID 117123331

IUPAC2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2Cl)c(=O)c1CCO
InChIInChI=1S/C12H13ClN2O2/c1-8-9(6-7-16)12(17)15(14-8)11-5-3-2-4-10(11)13/h2-5,14,16H,6-7H2,1H3
InChIKeyUQSIBPDSEDOWEF-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.66
Rot. Bonds3

About 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one

2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 117123331) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
PubChem CID117123331
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2Cl)c(=O)c1CCO
InChIInChI=1S/C12H13ClN2O2/c1-8-9(6-7-16)12(17)15(14-8)11-5-3-2-4-10(11)13/h2-5,14,16H,6-7H2,1H3
InChIKeyUQSIBPDSEDOWEF-UHFFFAOYSA-N
XLogP1.66
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one (CID 117123331) is 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2Cl)c(=O)c1CCO.
What is the InChIKey of 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is UQSIBPDSEDOWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-8-9(6-7-16)12(17)15(14-8)11-5-3-2-4-10(11)13/h2-5,14,16H,6-7H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 252.70 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 117123331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).