(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C10H11ClF3N3O — CID 47139201

IUPAC(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC(F)(F)F
InChIInChI=1S/C10H11ClF3N3O/c1-6-7(9(11)17(2)16-6)3-4-8(18)15-5-10(12,13)14/h3-4H,5H2,1-2H3,(H,15,18)/b4-3+
InChIKeyDOGOLZQTZAMPLE-ONEGZZNKSA-N
MW281.67 g/mol
LogP2.07
Rot. Bonds3

About (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 47139201) has the molecular formula C10H11ClF3N3O and a molecular weight of 281.67 g/mol. Its IUPAC name is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID47139201
Molecular FormulaC10H11ClF3N3O
Molecular Weight281.67 g/mol
Exact Mass281.05
IUPAC Name(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)NCC(F)(F)F
InChIInChI=1S/C10H11ClF3N3O/c1-6-7(9(11)17(2)16-6)3-4-8(18)15-5-10(12,13)14/h3-4H,5H2,1-2H3,(H,15,18)/b4-3+
InChIKeyDOGOLZQTZAMPLE-ONEGZZNKSA-N
XLogP2.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)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)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 47139201) is (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is Cc1nn(C)c(Cl)c1/C=C/C(=O)NCC(F)(F)F.
What is the InChIKey of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is DOGOLZQTZAMPLE-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11ClF3N3O/c1-6-7(9(11)17(2)16-6)3-4-8(18)15-5-10(12,13)14/h3-4H,5H2,1-2H3,(H,15,18)/b4-3+.
What are the key properties of (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 281.67 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 47139201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).