[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C21H22ClN3O4S — CID 2508289

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H22ClN3O4S/c1-15-19(20(22)25(23-15)13-16-8-5-4-6-9-16)21(26)29-14-17-10-7-11-18(12-17)30(27,28)24(2)3/h4-12H,13-14H2,1-3H3
InChIKeyCLRCROQZWIABPM-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.50
Rot. Bonds7

About [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 2508289) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID2508289
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H22ClN3O4S/c1-15-19(20(22)25(23-15)13-16-8-5-4-6-9-16)21(26)29-14-17-10-7-11-18(12-17)30(27,28)24(2)3/h4-12H,13-14H2,1-3H3
InChIKeyCLRCROQZWIABPM-UHFFFAOYSA-N
XLogP3.50
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2518069
(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844805
1-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9207961
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4857925
(2-fluorophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355685
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46810859
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7715261
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2128174
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2494695
1-benzyl-5-chloro-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777237

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 2508289) is [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is CLRCROQZWIABPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-15-19(20(22)25(23-15)13-16-8-5-4-6-9-16)21(26)29-14-17-10-7-11-18(12-17)30(27,28)24(2)3/h4-12H,13-14H2,1-3H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2508289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).