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

C12H13ClN2O — CID 677128

IUPAC2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one
SMILESCCc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C12H13ClN2O/c1-3-11-8(2)14-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,14H,3H2,1-2H3
InChIKeyZTCFFSIWIITWJO-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.69
Rot. Bonds2

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

2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one (PubChem CID 677128) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one
PubChem CID677128
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one
SMILESCCc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C12H13ClN2O/c1-3-11-8(2)14-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,14H,3H2,1-2H3
InChIKeyZTCFFSIWIITWJO-UHFFFAOYSA-N
XLogP2.69
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one (CID 677128) is 2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one is CCc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is ZTCFFSIWIITWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-3-11-8(2)14-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,14H,3H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one?
2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 236.70 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-ethyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 677128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).