4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide

C17H22ClFN4OS — CID 142417325

IUPAC4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide
SMILESCNS(=O)c1ccc(Cn2nc(C)c(C/C(F)=C/CN)c2C)c(Cl)c1
InChIInChI=1S/C17H22ClFN4OS/c1-11-16(8-14(19)6-7-20)12(2)23(22-11)10-13-4-5-15(9-17(13)18)25(24)21-3/h4-6,9,21H,7-8,10,20H2,1-3H3/b14-6-
InChIKeyJGQYMDMAGSGHAO-NSIKDUERSA-N
MW384.91 g/mol
LogP2.80
Rot. Bonds7

About 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide

4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide (PubChem CID 142417325) has the molecular formula C17H22ClFN4OS and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide.

Molecular Properties

Compound Name4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide
PubChem CID142417325
Molecular FormulaC17H22ClFN4OS
Molecular Weight384.91 g/mol
Exact Mass384.12
IUPAC Name4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide
SMILESCNS(=O)c1ccc(Cn2nc(C)c(C/C(F)=C/CN)c2C)c(Cl)c1
InChIInChI=1S/C17H22ClFN4OS/c1-11-16(8-14(19)6-7-20)12(2)23(22-11)10-13-4-5-15(9-17(13)18)25(24)21-3/h4-6,9,21H,7-8,10,20H2,1-3H3/b14-6-
InChIKeyJGQYMDMAGSGHAO-NSIKDUERSA-N
XLogP2.80
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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]-2,5-difluoro-N-methylbenzenesulfonamide
CID 135318938
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 146422126
1-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-2-amine
CID 106869740
(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-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]azanium
CID 163497623
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-4-yl]methyl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135319124
2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071810
3-chloro-4-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 102669402
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[[2-(dimethylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107290
[4-[1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 154031226

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide?
The IUPAC name of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide (CID 142417325) is 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide.
What is the SMILES notation for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide?
The canonical SMILES for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide is CNS(=O)c1ccc(Cn2nc(C)c(C/C(F)=C/CN)c2C)c(Cl)c1.
What is the InChIKey of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide?
The InChIKey is JGQYMDMAGSGHAO-NSIKDUERSA-N. The full InChI is InChI=1S/C17H22ClFN4OS/c1-11-16(8-14(19)6-7-20)12(2)23(22-11)10-13-4-5-15(9-17(13)18)25(24)21-3/h4-6,9,21H,7-8,10,20H2,1-3H3/b14-6-.
What are the key properties of 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide?
4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide has a molecular weight of 384.91 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]-3,5-dimethylpyrazol-1-yl]methyl]-3-chloro-N-methylbenzenesulfinamide is sourced from PubChem (CID 142417325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).