(Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine

C17H19F4N3S — CID 142417354

IUPAC(Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H19F4N3S/c1-11-16(12(2)24(23-11)10-14(18)7-8-22)9-13-3-5-15(6-4-13)25-17(19,20)21/h3-7H,8-10,22H2,1-2H3/b14-7-
InChIKeyNTQHRMMHKMOZMR-AUWJEWJLSA-N
MW373.42 g/mol
LogP4.51
Rot. Bonds6

About (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 142417354) has the molecular formula C17H19F4N3S and a molecular weight of 373.42 g/mol. Its IUPAC name is (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID142417354
Molecular FormulaC17H19F4N3S
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Name(Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H19F4N3S/c1-11-16(12(2)24(23-11)10-14(18)7-8-22)9-13-3-5-15(6-4-13)25-17(19,20)21/h3-7H,8-10,22H2,1-2H3/b14-7-
InChIKeyNTQHRMMHKMOZMR-AUWJEWJLSA-N
XLogP4.51
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Ethyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 9844547
1-Allyl-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-1H-pyrazole
CID 9954100
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 26690925
N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-fluorophenyl)propan-2-amine
CID 56716650
1-[(2-Fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 9822189
1-[(4-Fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 9843788
1-[(3-Fluorophenyl)methyl]-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 9843789
1-Benzyl-5-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 9930732
1-Cyclohexyl-3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole
CID 10157197
1-Cyclopentyl-3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)pyrazole
CID 10292908
4-(4-Fluorophenyl)-1-methyl-3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole
CID 15380219
4-(4-Fluorophenyl)-3-[4-(methylthio)phenyl]-1-propargyl-5-(trifluoromethyl)pyrazole
CID 15380223

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine (CID 142417354) is (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine is Cc1nn(C/C(F)=C/CN)c(C)c1Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is NTQHRMMHKMOZMR-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H19F4N3S/c1-11-16(12(2)24(23-11)10-14(18)7-8-22)9-13-3-5-15(6-4-13)25-17(19,20)21/h3-7H,8-10,22H2,1-2H3/b14-7-.
What are the key properties of (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 373.42 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3,5-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazol-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 142417354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).