4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride

C19H28ClFN4O2S — CID 146422142

IUPAC4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(S(=O)(=O)NC(C)C)cc1.Cl
InChIInChI=1S/C19H27FN4O2S.ClH/c1-13(2)23-27(25,26)18-7-5-16(6-8-18)11-19-14(3)22-24(15(19)4)12-17(20)9-10-21;/h5-9,13,23H,10-12,21H2,1-4H3;1H/b17-9-;
InChIKeyKVRQEQAMDARMJM-WPTDRQDKSA-N
MW430.98 g/mol
LogP3.01
Rot. Bonds8

About 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride

4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 146422142) has the molecular formula C19H28ClFN4O2S and a molecular weight of 430.98 g/mol. Its IUPAC name is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID146422142
Molecular FormulaC19H28ClFN4O2S
Molecular Weight430.98 g/mol
Exact Mass430.16
IUPAC Name4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(S(=O)(=O)NC(C)C)cc1.Cl
InChIInChI=1S/C19H27FN4O2S.ClH/c1-13(2)23-27(25,26)18-7-5-16(6-8-18)11-19-14(3)22-24(15(19)4)12-17(20)9-10-21;/h5-9,13,23H,10-12,21H2,1-4H3;1H/b17-9-;
InChIKeyKVRQEQAMDARMJM-WPTDRQDKSA-N
XLogP3.01
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
(Z)-4-[4-[(3-chloro-4-methylsulfonylphenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 135318457
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-chlorobenzenesulfonamide
CID 135318444
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid;hydrochloride
CID 135318433
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
CID 135318942
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-[(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-(4-amino-2-fluorobut-2-enyl)-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319322
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 146422126
(Z)-4-[5-chloro-4-[[3-chloro-4-(dimethylaminosulfanyl)phenyl]methyl]-3-methylpyrazol-1-yl]-3-fluorobut-2-en-1-amine
CID 142417250
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2,5-difluoro-N-methylbenzenesulfonamide
CID 135318938

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride (CID 146422142) is 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride is Cc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(S(=O)(=O)NC(C)C)cc1.Cl.
What is the InChIKey of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is KVRQEQAMDARMJM-WPTDRQDKSA-N. The full InChI is InChI=1S/C19H27FN4O2S.ClH/c1-13(2)23-27(25,26)18-7-5-16(6-8-18)11-19-14(3)22-24(15(19)4)12-17(20)9-10-21;/h5-9,13,23H,10-12,21H2,1-4H3;1H/b17-9-;.
What are the key properties of 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride?
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 146422142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).