[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid

C19H24ClFN4O5S — CID 135319053

IUPAC[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(CO)c1CC(F)=CCNC(=O)O
InChIInChI=1S/C19H24ClFN4O5S/c1-12-15(9-14(21)6-7-22-19(27)28)17(11-26)25(23-12)10-13-4-5-18(16(20)8-13)31(29,30)24(2)3/h4-6,8,22,26H,7,9-11H2,1-3H3,(H,27,28)
InChIKeyVHWWJHFAOMCYLX-UHFFFAOYSA-N
MW474.94 g/mol
LogP2.30
Rot. Bonds9

About [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid

[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid (PubChem CID 135319053) has the molecular formula C19H24ClFN4O5S and a molecular weight of 474.94 g/mol. Its IUPAC name is [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
PubChem CID135319053
Molecular FormulaC19H24ClFN4O5S
Molecular Weight474.94 g/mol
Exact Mass474.11
IUPAC Name[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(CO)c1CC(F)=CCNC(=O)O
InChIInChI=1S/C19H24ClFN4O5S/c1-12-15(9-14(21)6-7-22-19(27)28)17(11-26)25(23-12)10-13-4-5-18(16(20)8-13)31(29,30)24(2)3/h4-6,8,22,26H,7,9-11H2,1-3H3,(H,27,28)
InChIKeyVHWWJHFAOMCYLX-UHFFFAOYSA-N
XLogP2.30
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(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-[[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-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(methoxymethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319210
[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 154031226
4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-1-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]-3-methylpyrazole-5-carboxylic acid
CID 135318462
ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate
CID 163937964
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
tert-butyl N-[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
CID 142417303
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-[(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-[[1-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319322

Frequently Asked Questions

What is the IUPAC name of [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
The IUPAC name of [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid (CID 135319053) is [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid.
What is the SMILES notation for [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
The canonical SMILES for [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid is Cc1nn(Cc2ccc(S(=O)(=O)N(C)C)c(Cl)c2)c(CO)c1CC(F)=CCNC(=O)O.
What is the InChIKey of [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
The InChIKey is VHWWJHFAOMCYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O5S/c1-12-15(9-14(21)6-7-22-19(27)28)17(11-26)25(23-12)10-13-4-5-18(16(20)8-13)31(29,30)24(2)3/h4-6,8,22,26H,7,9-11H2,1-3H3,(H,27,28).
What are the key properties of [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid has a molecular weight of 474.94 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid is sourced from PubChem (CID 135319053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).