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

C18H23FN4O4S — CID 135318942

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
SMILESCc1nn(C/C(F)=C/CN)c(C(=O)O)c1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H23FN4O4S/c1-12-16(17(18(24)25)23(21-12)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)/b14-8-
InChIKeyAQRMQZVNLHVZEK-ZSOIEALJSA-N
MW410.47 g/mol
LogP1.54
Rot. Bonds8

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

1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid (PubChem CID 135318942) has the molecular formula C18H23FN4O4S and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
PubChem CID135318942
Molecular FormulaC18H23FN4O4S
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
SMILESCc1nn(C/C(F)=C/CN)c(C(=O)O)c1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C18H23FN4O4S/c1-12-16(17(18(24)25)23(21-12)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)/b14-8-
InChIKeyAQRMQZVNLHVZEK-ZSOIEALJSA-N
XLogP1.54
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid 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]-5-methylpyrazole-3-carboxylic acid;hydrochloride
CID 135318433
[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium
CID 142417294
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-[[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
[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-[(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]-N,N-dimethylindole-2-carboxamide
CID 130335655
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]triazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 155556842

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid (CID 135318942) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid is Cc1nn(C/C(F)=C/CN)c(C(=O)O)c1Cc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid?
The InChIKey is AQRMQZVNLHVZEK-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H23FN4O4S/c1-12-16(17(18(24)25)23(21-12)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)/b14-8-.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid has a molecular weight of 410.47 g/mol, XLogP of 1.54, 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]-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 135318942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).