4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C14H15ClN2O5S — CID 14801146

IUPAC4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C14H15ClN2O5S/c1-17-14(19)9(6-16-17)13(18)8-4-5-11(23(3,20)21)10(7-22-2)12(8)15/h4-6,16H,7H2,1-3H3
InChIKeyQBVKLAVPJMLCFY-UHFFFAOYSA-N
MW358.80 g/mol
LogP1.15
Rot. Bonds5

About 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 14801146) has the molecular formula C14H15ClN2O5S and a molecular weight of 358.80 g/mol. Its IUPAC name is 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID14801146
Molecular FormulaC14H15ClN2O5S
Molecular Weight358.80 g/mol
Exact Mass358.04
IUPAC Name4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1Cl
InChIInChI=1S/C14H15ClN2O5S/c1-17-14(19)9(6-16-17)13(18)8-4-5-11(23(3,20)21)10(7-22-2)12(8)15/h4-6,16H,7H2,1-3H3
InChIKeyQBVKLAVPJMLCFY-UHFFFAOYSA-N
XLogP1.15
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-methyl-1H-pyrazol-3-one
CID 15132913
4-(2-Fluoroethoxy)-5-chloro-6-(1-ethyl-5-hydroxypyrazol-4-yl)carbonyl-8-fluorothiochroman-1,1-dioxide
CID 53855775
4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 130204368
4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 130204783
4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 130205073
4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2-ethyl-1H-pyrazol-3-one
CID 161397808
4-[2-chloro-3-(4,5-dihydroisoxazol-3-yl)-4-methylsulfonylbenzoyl]-5-hydroxy-1-methyl-1H-pyrazole
CID 11058095
4-[2-Chloro-3-(3-methyl-4,5-dihydroisoxazol-5-yl)-4-methylsulfonylbenzoyl]-5-hydroxy-1-methyl-1H-pyrazole
CID 11474998
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-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 14801130
1-Ethyl-5-hydroxy-4-(4-methanesulfonyl-3-methoxymethyl-2-methylbenzoyl)pyrazole
CID 14801131

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 14801146) is 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is COCc1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C)c2=O)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is QBVKLAVPJMLCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5S/c1-17-14(19)9(6-16-17)13(18)8-4-5-11(23(3,20)21)10(7-22-2)12(8)15/h4-6,16H,7H2,1-3H3.
What are the key properties of 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 358.80 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(methoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 14801146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).