(E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide

C17H15F3N4S — CID 1266138

IUPAC(E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide
SMILESCc1cc(/C=C(\C#N)C(N)=S)c(C)c(Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H15F3N4S/c1-10-5-12(7-13(8-21)16(22)25)11(2)14(6-10)9-24-4-3-15(23-24)17(18,19)20/h3-7H,9H2,1-2H3,(H2,22,25)/b13-7+
InChIKeyDPFJHFCIBZPDDR-NTUHNPAUSA-N
MW364.40 g/mol
LogP3.76
Rot. Bonds4

About (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide

(E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide (PubChem CID 1266138) has the molecular formula C17H15F3N4S and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide
PubChem CID1266138
Molecular FormulaC17H15F3N4S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide
SMILESCc1cc(/C=C(\C#N)C(N)=S)c(C)c(Cn2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H15F3N4S/c1-10-5-12(7-13(8-21)16(22)25)11(2)14(6-10)9-24-4-3-15(23-24)17(18,19)20/h3-7H,9H2,1-2H3,(H2,22,25)/b13-7+
InChIKeyDPFJHFCIBZPDDR-NTUHNPAUSA-N
XLogP3.76
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-Cyano-ethyl)-3-p-tolyl-1H-pyrazol-4-ylmethylene]-malononitrile
CID 3155210
[(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea
CID 6899916
4-[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]benzonitrile
CID 145963242
4-(1-Ethyl-5-methylpyrazol-4-yl)benzonitrile
CID 145963574
2-[[1-(2-Cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 4111548
(Z)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 883428
US10155727, Example 48
CID 118864240
5-(5-Tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 72697529
1-Methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 59694029
5-Methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazine-3-carbonitrile
CID 137377816
1-methyl-3-[[4-[3-(trifluoromethyl)phenyl]-4H-pyrazol-1-ium-1-yl]methyl]pyrazole
CID 137796699
USRE49517, Example 51
CID 118864303

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide (CID 1266138) is (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide is Cc1cc(/C=C(\C#N)C(N)=S)c(C)c(Cn2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide?
The InChIKey is DPFJHFCIBZPDDR-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H15F3N4S/c1-10-5-12(7-13(8-21)16(22)25)11(2)14(6-10)9-24-4-3-15(23-24)17(18,19)20/h3-7H,9H2,1-2H3,(H2,22,25)/b13-7+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide?
(E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide has a molecular weight of 364.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]prop-2-enethioamide is sourced from PubChem (CID 1266138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).