1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H23F3N4O3 — CID 46884917

IUPAC1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(Cc3ccccc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O3/c1-2-33-18-10-8-17(9-11-18)21(31)27-12-13-28-22(32)19-15-30(29-20(19)23(24,25)26)14-16-6-4-3-5-7-16/h3-11,15H,2,12-14H2,1H3,(H,27,31)(H,28,32)
InChIKeySGLMOWCZICJTQK-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.51
Rot. Bonds9

About 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46884917) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46884917
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(Cc3ccccc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O3/c1-2-33-18-10-8-17(9-11-18)21(31)27-12-13-28-22(32)19-15-30(29-20(19)23(24,25)26)14-16-6-4-3-5-7-16/h3-11,15H,2,12-14H2,1H3,(H,27,31)(H,28,32)
InChIKeySGLMOWCZICJTQK-UHFFFAOYSA-N
XLogP3.51
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 46884917) is 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2cn(Cc3ccccc3)nc2C(F)(F)F)cc1.
What is the InChIKey of 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SGLMOWCZICJTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-2-33-18-10-8-17(9-11-18)21(31)27-12-13-28-22(32)19-15-30(29-20(19)23(24,25)26)14-16-6-4-3-5-7-16/h3-11,15H,2,12-14H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46884917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).