1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride

C18H24ClFN4O4S — CID 135318433

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c(C(=O)O)nn1C/C(F)=C/CN.Cl
InChIInChI=1S/C18H23FN4O4S.ClH/c1-12-16(17(18(24)25)21-23(12)11-14(19)8-9-20)10-13-4-6-15(7-5-13)28(26,27)22(2)3;/h4-8H,9-11,20H2,1-3H3,(H,24,25);1H/b14-8-;
InChIKeyMTEFPBIQOPJOJK-ZXDBEMHSSA-N
MW446.93 g/mol
LogP1.96
Rot. Bonds8

About 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride

1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride (PubChem CID 135318433) has the molecular formula C18H24ClFN4O4S and a molecular weight of 446.93 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
PubChem CID135318433
Molecular FormulaC18H24ClFN4O4S
Molecular Weight446.93 g/mol
Exact Mass446.12
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
SMILESCc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c(C(=O)O)nn1C/C(F)=C/CN.Cl
InChIInChI=1S/C18H23FN4O4S.ClH/c1-12-16(17(18(24)25)21-23(12)11-14(19)8-9-20)10-13-4-6-15(7-5-13)28(26,27)22(2)3;/h4-8H,9-11,20H2,1-3H3,(H,24,25);1H/b14-8-;
InChIKeyMTEFPBIQOPJOJK-ZXDBEMHSSA-N
XLogP1.96
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
CID 135318942
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
CID 130335759
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride
CID 138558616
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 146422142
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride
CID 138558613
[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium
CID 142417294
1-(4-amino-2-fluorobut-2-enyl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-carboxamide;hydrochloride
CID 138558951
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]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 155556842
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 130335917

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride (CID 135318433) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride is Cc1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c(C(=O)O)nn1C/C(F)=C/CN.Cl.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride?
The InChIKey is MTEFPBIQOPJOJK-ZXDBEMHSSA-N. The full InChI is InChI=1S/C18H23FN4O4S.ClH/c1-12-16(17(18(24)25)21-23(12)11-14(19)8-9-20)10-13-4-6-15(7-5-13)28(26,27)22(2)3;/h4-8H,9-11,20H2,1-3H3,(H,24,25);1H/b14-8-;.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride has a molecular weight of 446.93 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 135318433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).