1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H25F3N4O2 — CID 118356270

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C27H25F3N4O2/c1-2-36-25(19-9-4-3-5-10-19)20-11-7-12-21(15-20)32-26(35)23-16-24(27(28,29)30)33-34(23)22-13-6-8-18(14-22)17-31/h3-16,25H,2,17,31H2,1H3,(H,32,35)
InChIKeyNWRGIGNKIBZYEM-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.73
Rot. Bonds8

About 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356270) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118356270
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
InChIInChI=1S/C27H25F3N4O2/c1-2-36-25(19-9-4-3-5-10-19)20-11-7-12-21(15-20)32-26(35)23-16-24(27(28,29)30)33-34(23)22-13-6-8-18(14-22)17-31/h3-16,25H,2,17,31H2,1H3,(H,32,35)
InChIKeyNWRGIGNKIBZYEM-UHFFFAOYSA-N
XLogP5.73
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356270) is 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCOC(c1ccccc1)c1cccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NWRGIGNKIBZYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-2-36-25(19-9-4-3-5-10-19)20-11-7-12-21(15-20)32-26(35)23-16-24(27(28,29)30)33-34(23)22-13-6-8-18(14-22)17-31/h3-16,25H,2,17,31H2,1H3,(H,32,35).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[ethoxy(phenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).