1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H16F3N3O3 — CID 59843290

IUPAC1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C=O)c1
InChIInChI=1S/C20H16F3N3O3/c1-29-17-8-3-2-6-14(17)11-24-19(28)16-10-18(20(21,22)23)25-26(16)15-7-4-5-13(9-15)12-27/h2-10,12H,11H2,1H3,(H,24,28)
InChIKeyYPNMLPLQVBFJOI-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.64
Rot. Bonds6

About 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 59843290) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID59843290
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C=O)c1
InChIInChI=1S/C20H16F3N3O3/c1-29-17-8-3-2-6-14(17)11-24-19(28)16-10-18(20(21,22)23)25-26(16)15-7-4-5-13(9-15)12-27/h2-10,12H,11H2,1H3,(H,24,28)
InChIKeyYPNMLPLQVBFJOI-UHFFFAOYSA-N
XLogP3.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-[3-[[2-(methylamino)ethylamino]methyl]-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 46879424
1-[5-[(2-aminopropanoylamino)methyl]thiophen-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 69299677
1-[4-[(2-aminopropanoylamino)methyl]-2-pyridinyl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 25216417
1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-N-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 46880042
N-[(2-methoxyphenyl)methyl]-1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 69095063
3-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazole-5-carboxamide
CID 9404708
1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 143251914
N-[(2-methoxyphenyl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 3662930
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2713294
1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536076
N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385005
N-[(2-methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936645

Frequently Asked Questions

What is the IUPAC name of 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 59843290) is 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(C=O)c1.
What is the InChIKey of 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YPNMLPLQVBFJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-29-17-8-3-2-6-14(17)11-24-19(28)16-10-18(20(21,22)23)25-26(16)15-7-4-5-13(9-15)12-27/h2-10,12H,11H2,1H3,(H,24,28).
What are the key properties of 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-formylphenyl)-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59843290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).