methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate

C16H17ClN2O6S — CID 14801156

IUPACmethyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate
SMILESCOC(=O)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C16H17ClN2O6S/c1-8(2)19-15(21)10(7-18-19)14(20)9-5-6-11(26(4,23)24)12(13(9)17)16(22)25-3/h5-8,18H,1-4H3
InChIKeyYLZWMVPYBLKUNL-UHFFFAOYSA-N
MW400.84 g/mol
LogP1.83
Rot. Bonds5

About methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate

methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate (PubChem CID 14801156) has the molecular formula C16H17ClN2O6S and a molecular weight of 400.84 g/mol. Its IUPAC name is methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate
PubChem CID14801156
Molecular FormulaC16H17ClN2O6S
Molecular Weight400.84 g/mol
Exact Mass400.05
IUPAC Namemethyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate
SMILESCOC(=O)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C16H17ClN2O6S/c1-8(2)19-15(21)10(7-18-19)14(20)9-5-6-11(26(4,23)24)12(13(9)17)16(22)25-3/h5-8,18H,1-4H3
InChIKeyYLZWMVPYBLKUNL-UHFFFAOYSA-N
XLogP1.83
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(3-methyl-4,5-dihydroisoxazol-5-yl)-4-methylsulfonylbenzoyl]-5-hydroxy-1-methyl-1H-pyrazole
CID 11474998
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-propan-2-yl-1H-pyrazol-3-one
CID 14801132
5-Hydroxy-1-methylpyrazol-4-yl 3-(methoxycarbonyl)-2-methyl-4-(methylsulfonyl)phenyl ketone
CID 14801134
1-Ethyl-5-hydroxy-4-(4-methanesulfonyl-3-methoxycarbonyl-2-methylbenzoyl)pyrazole
CID 14801135
ethyl 2-methyl-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylbenzoate
CID 14801136

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate?
The IUPAC name of methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate (CID 14801156) is methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate.
What is the SMILES notation for methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate?
The canonical SMILES for methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate is COC(=O)c1c(S(C)(=O)=O)ccc(C(=O)c2c[nH]n(C(C)C)c2=O)c1Cl.
What is the InChIKey of methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate?
The InChIKey is YLZWMVPYBLKUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6S/c1-8(2)19-15(21)10(7-18-19)14(20)9-5-6-11(26(4,23)24)12(13(9)17)16(22)25-3/h5-8,18H,1-4H3.
What are the key properties of methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate?
methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate has a molecular weight of 400.84 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate is sourced from PubChem (CID 14801156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).