[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid

C19H25FN4O4S — CID 154031226

IUPAC[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1CC(F)=CCNC(=O)O
InChIInChI=1S/C19H25FN4O4S/c1-13-18(11-16(20)9-10-21-19(25)26)14(2)24(22-13)12-15-5-7-17(8-6-15)29(27,28)23(3)4/h5-9,21H,10-12H2,1-4H3,(H,25,26)
InChIKeySUKPYGKGAKMLSW-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.46
Rot. Bonds8

About [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid

[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid (PubChem CID 154031226) has the molecular formula C19H25FN4O4S and a molecular weight of 424.50 g/mol. Its IUPAC name is [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
PubChem CID154031226
Molecular FormulaC19H25FN4O4S
Molecular Weight424.50 g/mol
Exact Mass424.16
IUPAC Name[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
SMILESCc1nn(Cc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1CC(F)=CCNC(=O)O
InChIInChI=1S/C19H25FN4O4S/c1-13-18(11-16(20)9-10-21-19(25)26)14(2)24(22-13)12-15-5-7-17(8-6-15)29(27,28)23(3)4/h5-9,21H,10-12H2,1-4H3,(H,25,26)
InChIKeySUKPYGKGAKMLSW-UHFFFAOYSA-N
XLogP2.46
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(hydroxymethyl)-3-methylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319053
4-[[4-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N,N-dimethylbenzenesulfonamide
CID 135319199
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
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
[(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
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]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
CID 135318433
[(Z)-4-[4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-5-(methoxymethyl)-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamic acid
CID 135319210
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium
CID 142417294
ethyl 1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-4-[(Z)-2-fluoropent-2-enyl]-5-methylpyrazole-3-carboxylate
CID 163937964

Frequently Asked Questions

What is the IUPAC name of [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
The IUPAC name of [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid (CID 154031226) is [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid.
What is the SMILES notation for [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
The canonical SMILES for [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid is Cc1nn(Cc2ccc(S(=O)(=O)N(C)C)cc2)c(C)c1CC(F)=CCNC(=O)O.
What is the InChIKey of [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
The InChIKey is SUKPYGKGAKMLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4S/c1-13-18(11-16(20)9-10-21-19(25)26)14(2)24(22-13)12-15-5-7-17(8-6-15)29(27,28)23(3)4/h5-9,21H,10-12H2,1-4H3,(H,25,26).
What are the key properties of [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid?
[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid has a molecular weight of 424.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid is sourced from PubChem (CID 154031226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).