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

C12H13ClN2O2 — CID 115068932

IUPAC2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one
SMILESO=c1c(CCO)c[nH]n1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2/c13-11-3-1-9(2-4-11)8-15-12(17)10(5-6-16)7-14-15/h1-4,7,14,16H,5-6,8H2
InChIKeyBPYYIQPDAXECJP-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.41
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one (PubChem CID 115068932) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one
PubChem CID115068932
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one
SMILESO=c1c(CCO)c[nH]n1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2/c13-11-3-1-9(2-4-11)8-15-12(17)10(5-6-16)7-14-15/h1-4,7,14,16H,5-6,8H2
InChIKeyBPYYIQPDAXECJP-UHFFFAOYSA-N
XLogP1.41
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 23334322
2-[(4-bromophenyl)methyl]-4-(hydroxymethyl)-1H-pyrazol-3-one
CID 115068926
4-(2-hydroxyethyl)-2-(2-methylpropyl)-1H-pyrazol-3-one
CID 115068796
2-(2,2-dimethylpropyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 115068797
2-benzyl-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 170921455
2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 115068857
2-(2,4-dichlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
CID 134938574
4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 103995303
2-[(4-chlorophenyl)methyl]-5-(difluoromethyl)-1H-pyrazol-3-one
CID 66022148
5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 87294261
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
[4-[2-(4-chlorophenyl)ethyl]phenyl]methanol
CID 118032824

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one (CID 115068932) is 2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one is O=c1c(CCO)c[nH]n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
The InChIKey is BPYYIQPDAXECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-11-3-1-9(2-4-11)8-15-12(17)10(5-6-16)7-14-15/h1-4,7,14,16H,5-6,8H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one has a molecular weight of 252.70 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(2-hydroxyethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 115068932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).