2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one

C13H15ClN2O — CID 60646276

IUPAC2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
SMILESCCC1C(=O)N(c2ccc(C)c(Cl)c2)N=C1C
InChIInChI=1S/C13H15ClN2O/c1-4-11-9(3)15-16(13(11)17)10-6-5-8(2)12(14)7-10/h5-7,11H,4H2,1-3H3
InChIKeyHXRVCCXIYLCGKS-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.40
Rot. Bonds2

About 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one

2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one (PubChem CID 60646276) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
PubChem CID60646276
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
SMILESCCC1C(=O)N(c2ccc(C)c(Cl)c2)N=C1C
InChIInChI=1S/C13H15ClN2O/c1-4-11-9(3)15-16(13(11)17)10-6-5-8(2)12(14)7-10/h5-7,11H,4H2,1-3H3
InChIKeyHXRVCCXIYLCGKS-UHFFFAOYSA-N
XLogP3.40
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one (CID 60646276) is 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one is CCC1C(=O)N(c2ccc(C)c(Cl)c2)N=C1C.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one?
The InChIKey is HXRVCCXIYLCGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-4-11-9(3)15-16(13(11)17)10-6-5-8(2)12(14)7-10/h5-7,11H,4H2,1-3H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one?
2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one has a molecular weight of 250.73 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 60646276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).