(E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide

C18H11F6N3OS — CID 57436879

IUPAC(E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H11F6N3OS/c19-17(20,21)14-10-15(18(22,23)24)27(26-14)12-5-3-11(4-6-12)25-16(28)8-7-13-2-1-9-29-13/h1-10H,(H,25,28)/b8-7+
InChIKeyCMTYVBIIFOWZTJ-BQYQJAHWSA-N
MW431.36 g/mol
LogP5.62
Rot. Bonds4

About (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 57436879) has the molecular formula C18H11F6N3OS and a molecular weight of 431.36 g/mol. Its IUPAC name is (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID57436879
Molecular FormulaC18H11F6N3OS
Molecular Weight431.36 g/mol
Exact Mass431.05
IUPAC Name(E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H11F6N3OS/c19-17(20,21)14-10-15(18(22,23)24)27(26-14)12-5-3-11(4-6-12)25-16(28)8-7-13-2-1-9-29-13/h1-10H,(H,25,28)/b8-7+
InChIKeyCMTYVBIIFOWZTJ-BQYQJAHWSA-N
XLogP5.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-methylpyrazol-1-yl)phenyl]thiophene-2-carboxamide
CID 5298288
N2-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}thiophene-2-carboxamide
CID 2809248
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)thiophene-2-carboxamide
CID 653560
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylacetamide
CID 5309163
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-phenylthiophene-2-carboxamide
CID 3801312
N-(3,5-difluorophenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 164617268
1-Phenyl-3-(trifluoromethyl)-5-(2-thienyl)-1H-pyrazole
CID 2804164
1-(4-Fluorophenyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 2812747
4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiadiazole-5-carboxamide
CID 2811544
4-fluoro-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
CID 2811545
4-methyl-N-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
CID 2811548
N-({4-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}carbamoyl)thiophene-2-carboxamide
CID 1503253

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide (CID 57436879) is (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is CMTYVBIIFOWZTJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H11F6N3OS/c19-17(20,21)14-10-15(18(22,23)24)27(26-14)12-5-3-11(4-6-12)25-16(28)8-7-13-2-1-9-29-13/h1-10H,(H,25,28)/b8-7+.
What are the key properties of (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 431.36 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 57436879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).