N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C21H19ClF3N3O3 — CID 88589191

IUPACN-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)(F)F)C(C)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClF3N3O3/c1-13(14-4-8-16(9-5-14)31-17-10-6-15(22)7-11-17)28(30-3)20(29)18-12-27(2)26-19(18)21(23,24)25/h4-13H,1-3H3
InChIKeyWHICUQZAWFPBGM-UHFFFAOYSA-N
MW453.85 g/mol
LogP5.65
Rot. Bonds6

About N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 88589191) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID88589191
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC NameN-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCON(C(=O)c1cn(C)nc1C(F)(F)F)C(C)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClF3N3O3/c1-13(14-4-8-16(9-5-14)31-17-10-6-15(22)7-11-17)28(30-3)20(29)18-12-27(2)26-19(18)21(23,24)25/h4-13H,1-3H3
InChIKeyWHICUQZAWFPBGM-UHFFFAOYSA-N
XLogP5.65
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[4-(4-chlorophenoxy)phenyl]methyl]-1-methylpyrazole-5-carboxamide
CID 162673561
1-(4-Chlorophenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884918
US10138229, Example 63
CID 73051164
US10138229, Example 66
CID 73051165
N-{4-[(4-methoxybenzyl)amino]-4-oxobutyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 2766105
US10138229, Example 70
CID 73051167
US10138229, Example 68
CID 73051168
US10138229, Example 69
CID 73051315
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 17503229
4-chloro-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008423
[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]methanone
CID 21105202
1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 38013462

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 88589191) is N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CON(C(=O)c1cn(C)nc1C(F)(F)F)C(C)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WHICUQZAWFPBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-13(14-4-8-16(9-5-14)31-17-10-6-15(22)7-11-17)28(30-3)20(29)18-12-27(2)26-19(18)21(23,24)25/h4-13H,1-3H3.
What are the key properties of N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 453.85 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chlorophenoxy)phenyl]ethyl]-N-methoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 88589191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).