3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide

C17H17Cl3FN3O2 — CID 121288855

IUPAC3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(C)F)/C(C)=C/c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl3FN3O2/c1-9(5-12-14(19)6-11(18)7-15(12)20)24(26-4)17(25)13-8-23(3)22-16(13)10(2)21/h5-8,10H,1-4H3/b9-5+
InChIKeyQKOOIIOONPMTJM-WEVVVXLNSA-N
MW420.70 g/mol
LogP5.48
Rot. Bonds5

About 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide

3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide (PubChem CID 121288855) has the molecular formula C17H17Cl3FN3O2 and a molecular weight of 420.70 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide
PubChem CID121288855
Molecular FormulaC17H17Cl3FN3O2
Molecular Weight420.70 g/mol
Exact Mass419.04
IUPAC Name3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(C)F)/C(C)=C/c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl3FN3O2/c1-9(5-12-14(19)6-11(18)7-15(12)20)24(26-4)17(25)13-8-23(3)22-16(13)10(2)21/h5-8,10H,1-4H3/b9-5+
InChIKeyQKOOIIOONPMTJM-WEVVVXLNSA-N
XLogP5.48
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-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 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide (CID 121288855) is 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide is CON(C(=O)c1cn(C)nc1C(C)F)/C(C)=C/c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide?
The InChIKey is QKOOIIOONPMTJM-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H17Cl3FN3O2/c1-9(5-12-14(19)6-11(18)7-15(12)20)24(26-4)17(25)13-8-23(3)22-16(13)10(2)21/h5-8,10H,1-4H3/b9-5+.
What are the key properties of 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide?
3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide has a molecular weight of 420.70 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-N-methoxy-1-methyl-N-[(E)-1-(2,4,6-trichlorophenyl)prop-1-en-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 121288855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).