ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate

C21H27ClFN3O4S — CID 163937964

IUPACethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate
SMILESCC/C=C(\F)Cc1c(C(=O)OCC)nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c1C
InChIInChI=1S/C21H27ClFN3O4S/c1-6-8-16(23)12-17-14(3)26(24-20(17)21(27)30-7-2)13-15-9-10-19(18(22)11-15)31(28,29)25(4)5/h8-11H,6-7,12-13H2,1-5H3/b16-8-
InChIKeyROLNFKMITGAPMW-PXNMLYILSA-N
MW471.98 g/mol
LogP4.13
Rot. Bonds9

About ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate (PubChem CID 163937964) has the molecular formula C21H27ClFN3O4S and a molecular weight of 471.98 g/mol. Its IUPAC name is ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate
PubChem CID163937964
Molecular FormulaC21H27ClFN3O4S
Molecular Weight471.98 g/mol
Exact Mass471.14
IUPAC Nameethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate
SMILESCC/C=C(\F)Cc1c(C(=O)OCC)nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c1C
InChIInChI=1S/C21H27ClFN3O4S/c1-6-8-16(23)12-17-14(3)26(24-20(17)21(27)30-7-2)13-15-9-10-19(18(22)11-15)31(28,29)25(4)5/h8-11H,6-7,12-13H2,1-5H3/b16-8-
InChIKeyROLNFKMITGAPMW-PXNMLYILSA-N
XLogP4.13
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 146422126
[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium
CID 163497623
[(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 146422130
[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319053
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
4-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319322
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-methyl-5-propan-2-ylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;dihydrochloride
CID 158658717
4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide
CID 135319199
[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 154031226
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319299
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide
CID 135318444
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
CID 135318433

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate (CID 163937964) is ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate is CC/C=C(\F)Cc1c(C(=O)OCC)nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c1C.
What is the InChIKey of ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is ROLNFKMITGAPMW-PXNMLYILSA-N. The full InChI is InChI=1S/C21H27ClFN3O4S/c1-6-8-16(23)12-17-14(3)26(24-20(17)21(27)30-7-2)13-15-9-10-19(18(22)11-15)31(28,29)25(4)5/h8-11H,6-7,12-13H2,1-5H3/b16-8-.
What are the key properties of ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 471.98 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 163937964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).