1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C20H17F3N4O2 — CID 72611272

IUPAC1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=NOc1ccccc1)c1ccccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C20H17F3N4O2/c1-13(26-29-14-8-4-3-5-9-14)15-10-6-7-11-17(15)24-19(28)16-12-27(2)25-18(16)20(21,22)23/h3-12H,1-2H3,(H,24,28)
InChIKeyFXLXTXZDDNLGCI-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.49
Rot. Bonds5

About 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 72611272) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID72611272
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=NOc1ccccc1)c1ccccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C20H17F3N4O2/c1-13(26-29-14-8-4-3-5-9-14)15-10-6-7-11-17(15)24-19(28)16-12-27(2)25-18(16)20(21,22)23/h3-12H,1-2H3,(H,24,28)
InChIKeyFXLXTXZDDNLGCI-UHFFFAOYSA-N
XLogP4.49
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenoxy]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 11575927
1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59559824
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132576443
N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 161349941
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 142109319
4-fluoro-3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 75516525
3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 174993837
N-[2-(3-cyclopropylcyclobutyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 70888464

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 72611272) is 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(=NOc1ccccc1)c1ccccc1NC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FXLXTXZDDNLGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-13(26-29-14-8-4-3-5-9-14)15-10-6-7-11-17(15)24-19(28)16-12-27(2)25-18(16)20(21,22)23/h3-12H,1-2H3,(H,24,28).
What are the key properties of 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 402.38 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 72611272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).