(Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide

C15H14F3N3O — CID 51100715

IUPAC(Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C/C(=O)NCc1ccn[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3N3O/c1-10(8-14(22)19-9-13-6-7-20-21-13)11-2-4-12(5-3-11)15(16,17)18/h2-8H,9H2,1H3,(H,19,22)(H,20,21)/b10-8-
InChIKeyTVQPSNFZHBZYQU-NTMALXAHSA-N
MW309.29 g/mol
LogP3.15
Rot. Bonds4

About (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide

(Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 51100715) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID51100715
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name(Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C/C(=O)NCc1ccn[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14F3N3O/c1-10(8-14(22)19-9-13-6-7-20-21-13)11-2-4-12(5-3-11)15(16,17)18/h2-8H,9H2,1H3,(H,19,22)(H,20,21)/b10-8-
InChIKeyTVQPSNFZHBZYQU-NTMALXAHSA-N
XLogP3.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide (CID 51100715) is (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide is C/C(=C/C(=O)NCc1ccn[nH]1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is TVQPSNFZHBZYQU-NTMALXAHSA-N. The full InChI is InChI=1S/C15H14F3N3O/c1-10(8-14(22)19-9-13-6-7-20-21-13)11-2-4-12(5-3-11)15(16,17)18/h2-8H,9H2,1H3,(H,19,22)(H,20,21)/b10-8-.
What are the key properties of (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
(Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 309.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 51100715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).