N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide

C24H22F6N4O2 — CID 158203210

IUPACN-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide
SMILESCCn1nc(C(F)(F)F)c(C)c1C/C(=N\c1cccc(C(F)(F)F)c1)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H22F6N4O2/c1-4-34-19(14(2)21(33-34)24(28,29)30)13-20(31-17-7-5-6-16(12-17)23(25,26)27)32-22(35)15-8-10-18(36-3)11-9-15/h5-12H,4,13H2,1-3H3,(H,31,32,35)
InChIKeyGBENNSIWSTZUNP-UHFFFAOYSA-N
MW512.45 g/mol
LogP5.96
Rot. Bonds6

About N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide

N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide (PubChem CID 158203210) has the molecular formula C24H22F6N4O2 and a molecular weight of 512.45 g/mol. Its IUPAC name is N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide
PubChem CID158203210
Molecular FormulaC24H22F6N4O2
Molecular Weight512.45 g/mol
Exact Mass512.16
IUPAC NameN-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide
SMILESCCn1nc(C(F)(F)F)c(C)c1C/C(=N\c1cccc(C(F)(F)F)c1)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H22F6N4O2/c1-4-34-19(14(2)21(33-34)24(28,29)30)13-20(31-17-7-5-6-16(12-17)23(25,26)27)32-22(35)15-8-10-18(36-3)11-9-15/h5-12H,4,13H2,1-3H3,(H,31,32,35)
InChIKeyGBENNSIWSTZUNP-UHFFFAOYSA-N
XLogP5.96
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869417
N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3-methoxybenzamide
CID 1509647
4-methoxy-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]benzamide
CID 2352142
N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 135753063
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-4-methoxybenzamide
CID 1507263
5-(4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135832625
1-(4-methoxybenzoyl)-3-methyl-N-phenyl-1H-pyrazol-5-amine
CID 867969
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 11647509
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-methoxybenzamide
CID 11667813
2-butyl-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]indazole-6-carboxamide
CID 11958829
2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]-N-(3-phenylpropyl)acetamide
CID 20953567

Frequently Asked Questions

What is the IUPAC name of N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide?
The IUPAC name of N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide (CID 158203210) is N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide.
What is the SMILES notation for N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide?
The canonical SMILES for N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide is CCn1nc(C(F)(F)F)c(C)c1C/C(=N\c1cccc(C(F)(F)F)c1)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide?
The InChIKey is GBENNSIWSTZUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4O2/c1-4-34-19(14(2)21(33-34)24(28,29)30)13-20(31-17-7-5-6-16(12-17)23(25,26)27)32-22(35)15-8-10-18(36-3)11-9-15/h5-12H,4,13H2,1-3H3,(H,31,32,35).
What are the key properties of N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide?
N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide has a molecular weight of 512.45 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-4-methoxybenzamide is sourced from PubChem (CID 158203210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).