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

C12H13ClN2O — CID 1202306

IUPAC(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
SMILESCC[C@@H]1C(=O)N(c2ccc(Cl)cc2)N=C1C
InChIInChI=1S/C12H13ClN2O/c1-3-11-8(2)14-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,11H,3H2,1-2H3/t11-/m0/s1
InChIKeyFJZFMFSNYMBILI-NSHDSACASA-N
MW236.70 g/mol
LogP3.09
Rot. Bonds2

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

(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one (PubChem CID 1202306) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
PubChem CID1202306
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
SMILESCC[C@@H]1C(=O)N(c2ccc(Cl)cc2)N=C1C
InChIInChI=1S/C12H13ClN2O/c1-3-11-8(2)14-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,11H,3H2,1-2H3/t11-/m0/s1
InChIKeyFJZFMFSNYMBILI-NSHDSACASA-N
XLogP3.09
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-4-methylphenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 60646276
4-(3-aminopropyl)-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 63972233
4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one
CID 79218459
4-(2-hydroxyethyl)-5-methyl-2-(4-propan-2-ylphenyl)-4H-pyrazol-3-one
CID 116817681
(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373307
4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one
CID 79219342
4-[(4R)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 125126956
4-ethyl-5-methyl-2-pyrimidin-4-yl-4H-pyrazol-3-one
CID 79822388
2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
CID 116817716
3-(4-chlorophenyl)-5,6-dimethyl-6H-1,3,4-oxadiazin-2-one
CID 56693278
methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381079
(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one
CID 40600379

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one (CID 1202306) is (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one is CC[C@@H]1C(=O)N(c2ccc(Cl)cc2)N=C1C.
What is the InChIKey of (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one?
The InChIKey is FJZFMFSNYMBILI-NSHDSACASA-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/h4-7,11H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one?
(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one has a molecular weight of 236.70 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 1202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).