(E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide

C18H14F3N3OS — CID 2334628

IUPAC(E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccs2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H14F3N3OS/c1-12-11-16(22-17(25)9-8-13-5-4-10-26-13)24(23-12)15-7-3-2-6-14(15)18(19,20)21/h2-11H,1H3,(H,22,25)/b9-8+
InChIKeyPKLCKHIGKGAWAC-CMDGGOBGSA-N
MW377.39 g/mol
LogP4.91
Rot. Bonds4

About (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 2334628) has the molecular formula C18H14F3N3OS and a molecular weight of 377.39 g/mol. Its IUPAC name is (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide
PubChem CID2334628
Molecular FormulaC18H14F3N3OS
Molecular Weight377.39 g/mol
Exact Mass377.08
IUPAC Name(E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2cccs2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H14F3N3OS/c1-12-11-16(22-17(25)9-8-13-5-4-10-26-13)24(23-12)15-7-3-2-6-14(15)18(19,20)21/h2-11H,1H3,(H,22,25)/b9-8+
InChIKeyPKLCKHIGKGAWAC-CMDGGOBGSA-N
XLogP4.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.91
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide (CID 2334628) is (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide is Cc1cc(NC(=O)/C=C/c2cccs2)n(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is PKLCKHIGKGAWAC-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14F3N3OS/c1-12-11-16(22-17(25)9-8-13-5-4-10-26-13)24(23-12)15-7-3-2-6-14(15)18(19,20)21/h2-11H,1H3,(H,22,25)/b9-8+.
What are the key properties of (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 377.39 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2334628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).