(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C16H15F3N4O2 — CID 47079708

IUPAC(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C16H15F3N4O2/c1-10(24)21-13-5-4-12(16(17,18)19)7-14(13)22-15(25)6-3-11-8-20-23(2)9-11/h3-9H,1-2H3,(H,21,24)(H,22,25)/b6-3+
InChIKeyATBVMEUSOPPWPI-ZZXKWVIFSA-N
MW352.32 g/mol
LogP3.05
Rot. Bonds4

About (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 47079708) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID47079708
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C16H15F3N4O2/c1-10(24)21-13-5-4-12(16(17,18)19)7-14(13)22-15(25)6-3-11-8-20-23(2)9-11/h3-9H,1-2H3,(H,21,24)(H,22,25)/b6-3+
InChIKeyATBVMEUSOPPWPI-ZZXKWVIFSA-N
XLogP3.05
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 47079708) is (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is CC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ATBVMEUSOPPWPI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-10(24)21-13-5-4-12(16(17,18)19)7-14(13)22-15(25)6-3-11-8-20-23(2)9-11/h3-9H,1-2H3,(H,21,24)(H,22,25)/b6-3+.
What are the key properties of (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 352.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 47079708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).