(E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C20H16F3N3O — CID 118731091

IUPAC(E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C20H16F3N3O/c1-13-2-7-15(8-3-13)17-12-18(26-25-17)24-19(27)11-6-14-4-9-16(10-5-14)20(21,22)23/h2-12H,1H3,(H2,24,25,26,27)/b11-6+
InChIKeyPBULTHDHNCJOCJ-IZZDOVSWSA-N
MW371.36 g/mol
LogP5.06
Rot. Bonds4

About (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 118731091) has the molecular formula C20H16F3N3O and a molecular weight of 371.36 g/mol. Its IUPAC name is (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID118731091
Molecular FormulaC20H16F3N3O
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name(E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1ccc(-c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n[nH]2)cc1
InChIInChI=1S/C20H16F3N3O/c1-13-2-7-15(8-3-13)17-12-18(26-25-17)24-19(27)11-6-14-4-9-16(10-5-14)20(21,22)23/h2-12H,1H3,(H2,24,25,26,27)/b11-6+
InChIKeyPBULTHDHNCJOCJ-IZZDOVSWSA-N
XLogP5.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 118731091) is (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1ccc(-c2cc(NC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n[nH]2)cc1.
What is the InChIKey of (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is PBULTHDHNCJOCJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H16F3N3O/c1-13-2-7-15(8-3-13)17-12-18(26-25-17)24-19(27)11-6-14-4-9-16(10-5-14)20(21,22)23/h2-12H,1H3,(H2,24,25,26,27)/b11-6+.
What are the key properties of (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 371.36 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 118731091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).