(E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide

C17H17F4N3O — CID 19295629

IUPAC(E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H17F4N3O/c1-12-11-15(17(19,20)21)23-24(12)10-2-9-22-16(25)8-5-13-3-6-14(18)7-4-13/h3-8,11H,2,9-10H2,1H3,(H,22,25)/b8-5+
InChIKeyGWNLNLWLYJNWDJ-VMPITWQZSA-N
MW355.34 g/mol
LogP3.57
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide (PubChem CID 19295629) has the molecular formula C17H17F4N3O and a molecular weight of 355.34 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide
PubChem CID19295629
Molecular FormulaC17H17F4N3O
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name(E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H17F4N3O/c1-12-11-15(17(19,20)21)23-24(12)10-2-9-22-16(25)8-5-13-3-6-14(18)7-4-13/h3-8,11H,2,9-10H2,1H3,(H,22,25)/b8-5+
InChIKeyGWNLNLWLYJNWDJ-VMPITWQZSA-N
XLogP3.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1,2-oxazole-3-carboxamide
CID 19295789
(E)-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19323965
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
1-(2,4-difluorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 17266651
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopentanecarboxamide
CID 35290168
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide
CID 2225442
1-(4-chlorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19333992
(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19293644
N-[3-(5-methylpyrazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519236
(E)-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19297896
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19333996
(E)-N-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19295855

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide (CID 19295629) is (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide?
The InChIKey is GWNLNLWLYJNWDJ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H17F4N3O/c1-12-11-15(17(19,20)21)23-24(12)10-2-9-22-16(25)8-5-13-3-6-14(18)7-4-13/h3-8,11H,2,9-10H2,1H3,(H,22,25)/b8-5+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide has a molecular weight of 355.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 19295629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).