4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C15H14ClN3O5S — CID 11058095

IUPAC4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2Cl)c1=O
InChIInChI=1S/C15H14ClN3O5S/c1-19-15(21)9(7-17-19)14(20)8-3-4-11(25(2,22)23)12(13(8)16)10-5-6-24-18-10/h3-4,7,17H,5-6H2,1-2H3
InChIKeyNLDCQYBGYSAHBL-UHFFFAOYSA-N
MW383.81 g/mol
LogP1.13
Rot. Bonds4

About 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 11058095) has the molecular formula C15H14ClN3O5S and a molecular weight of 383.81 g/mol. Its IUPAC name is 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID11058095
Molecular FormulaC15H14ClN3O5S
Molecular Weight383.81 g/mol
Exact Mass383.03
IUPAC Name4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2Cl)c1=O
InChIInChI=1S/C15H14ClN3O5S/c1-19-15(21)9(7-17-19)14(20)8-3-4-11(25(2,22)23)12(13(8)16)10-5-6-24-18-10/h3-4,7,17H,5-6H2,1-2H3
InChIKeyNLDCQYBGYSAHBL-UHFFFAOYSA-N
XLogP1.13
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-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

Topramezone
CID 11302979
4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 21111945
4-[3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)benzoyl]-1,2-dihydro-3H-pyrazol-3-one
CID 11337021
4-[2-(4,5-dihydro-1,2-oxazol-3-yl)-6-methyl-3-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 67342629
4-[2-Chloro-3-(3-methyl-4,5-dihydroisoxazol-5-yl)-4-methylsulfonylbenzoyl]-5-hydroxy-1-methyl-1H-pyrazole
CID 11474998
4-[2-chloro-3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonylbenzoyl]-5-hydroxy-1-(1,1-dimethyl-1-ethyl)-1H-pyrazole
CID 11475816
4-(2-Chloro-4-methanesulfonylbenzoyl)-1-methyl-5-hydroxypyrazole
CID 13518311
4-(2-Chloro-4-methanesulfonyl-3-methylbenzoyl)-1-ethyl-5-hydroxypyrazole
CID 14156091
4-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 14156109
4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 14801146
4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 14801147
4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-propan-2-yl-1H-pyrazol-3-one
CID 14801148

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 11058095) is 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(C3=NOCC3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is NLDCQYBGYSAHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O5S/c1-19-15(21)9(7-17-19)14(20)8-3-4-11(25(2,22)23)12(13(8)16)10-5-6-24-18-10/h3-4,7,17H,5-6H2,1-2H3.
What are the key properties of 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 383.81 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 11058095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).