5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide

C20H16Cl3N3O2 — CID 21303650

IUPAC5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide
SMILESC=C(C)c1ccc(CNC(=O)C2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)cc1
InChIInChI=1S/C20H16Cl3N3O2/c1-11(2)13-5-3-12(4-6-13)10-24-20(28)17-9-18(27)26(25-17)19-15(22)7-14(21)8-16(19)23/h3-8H,1,9-10H2,2H3,(H,24,28)
InChIKeyJVHCDENUIOLALR-UHFFFAOYSA-N
MW436.73 g/mol
LogP5.09
Rot. Bonds5

About 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide

5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide (PubChem CID 21303650) has the molecular formula C20H16Cl3N3O2 and a molecular weight of 436.73 g/mol. Its IUPAC name is 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide
PubChem CID21303650
Molecular FormulaC20H16Cl3N3O2
Molecular Weight436.73 g/mol
Exact Mass435.03
IUPAC Name5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide
SMILESC=C(C)c1ccc(CNC(=O)C2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)cc1
InChIInChI=1S/C20H16Cl3N3O2/c1-11(2)13-5-3-12(4-6-13)10-24-20(28)17-9-18(27)26(25-17)19-15(22)7-14(21)8-16(19)23/h3-8H,1,9-10H2,2H3,(H,24,28)
InChIKeyJVHCDENUIOLALR-UHFFFAOYSA-N
XLogP5.09
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

Analyze 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide 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 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide?
The IUPAC name of 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide (CID 21303650) is 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide?
The canonical SMILES for 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide is C=C(C)c1ccc(CNC(=O)C2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)cc1.
What is the InChIKey of 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide?
The InChIKey is JVHCDENUIOLALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2/c1-11(2)13-5-3-12(4-6-13)10-24-20(28)17-9-18(27)26(25-17)19-15(22)7-14(21)8-16(19)23/h3-8H,1,9-10H2,2H3,(H,24,28).
What are the key properties of 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide?
5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide has a molecular weight of 436.73 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[(4-prop-1-en-2-ylphenyl)methyl]-1-(2,4,6-trichlorophenyl)-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 21303650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).