1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide

C22H31ClFN5O3S — CID 142417270

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide
SMILESCc1nn(C/C(F)=C/CN)c(C(=O)NC(C)(C)C)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C22H31ClFN5O3S/c1-14-17(11-15-7-8-19(18(23)12-15)33(31,32)28(5)6)20(21(30)26-22(2,3)4)29(27-14)13-16(24)9-10-25/h7-9,12H,10-11,13,25H2,1-6H3,(H,26,30)/b16-9-
InChIKeyHSPJZNDABXJKGG-SXGWCWSVSA-N
MW500.04 g/mol
LogP3.03
Rot. Bonds8

About 1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide

1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide (PubChem CID 142417270) has the molecular formula C22H31ClFN5O3S and a molecular weight of 500.04 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide
PubChem CID142417270
Molecular FormulaC22H31ClFN5O3S
Molecular Weight500.04 g/mol
Exact Mass499.18
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide
SMILESCc1nn(C/C(F)=C/CN)c(C(=O)NC(C)(C)C)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C22H31ClFN5O3S/c1-14-17(11-15-7-8-19(18(23)12-15)33(31,32)28(5)6)20(21(30)26-22(2,3)4)29(27-14)13-16(24)9-10-25/h7-9,12H,10-11,13,25H2,1-6H3,(H,26,30)/b16-9-
InChIKeyHSPJZNDABXJKGG-SXGWCWSVSA-N
XLogP3.03
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.04
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
US9156811, Ddd73279
CID 57395295
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 170553534
4-[(4-chlorophenyl)sulfonylamino]-3-(4,4-difluorocyclohexyl)-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170553567
4-[(4-chlorophenyl)sulfonylamino]-3-[2-(difluoromethyl)phenyl]-N-[(2S)-3,3-dimethylbutan-2-yl]-1-methylpyrazole-5-carboxamide
CID 170553571
1-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]pyrazole-5-carboxamide
CID 155542117
5-(aminosulfonyl)-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-fluorobenzamide
CID 72886001
1-(4-chlorophenyl)-N-cyclopropyl-5-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 162644554
N-(2-chlorophenyl)sulfonyl-1-(1,5-dimethylpyrazole-3-carbonyl)-2-methylazetidine-2-carboxamide
CID 49791354
4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazole-5-carboxamide
CID 14460853
4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide
CID 14460876

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide (CID 142417270) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide is Cc1nn(C/C(F)=C/CN)c(C(=O)NC(C)(C)C)c1Cc1ccc(S(=O)(=O)N(C)C)c(Cl)c1.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide?
The InChIKey is HSPJZNDABXJKGG-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H31ClFN5O3S/c1-14-17(11-15-7-8-19(18(23)12-15)33(31,32)28(5)6)20(21(30)26-22(2,3)4)29(27-14)13-16(24)9-10-25/h7-9,12H,10-11,13,25H2,1-6H3,(H,26,30)/b16-9-.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide has a molecular weight of 500.04 g/mol, XLogP of 3.03, 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]-N-tert-butyl-4-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxamide is sourced from PubChem (CID 142417270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).