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

C22H21F3N4O3 — CID 46885139

IUPACN-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1cccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O3/c1-2-32-17-10-6-7-15(13-17)20(30)26-11-12-27-21(31)18-14-29(16-8-4-3-5-9-16)28-19(18)22(23,24)25/h3-10,13-14H,2,11-12H2,1H3,(H,26,30)(H,27,31)
InChIKeyGDQGNDISNUUYPE-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.45
Rot. Bonds8

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

N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46885139) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46885139
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1cccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O3/c1-2-32-17-10-6-7-15(13-17)20(30)26-11-12-27-21(31)18-14-29(16-8-4-3-5-9-16)28-19(18)22(23,24)25/h3-10,13-14H,2,11-12H2,1H3,(H,26,30)(H,27,31)
InChIKeyGDQGNDISNUUYPE-UHFFFAOYSA-N
XLogP3.45
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.45
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 N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 46885139) is N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1cccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GDQGNDISNUUYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-2-32-17-10-6-7-15(13-17)20(30)26-11-12-27-21(31)18-14-29(16-8-4-3-5-9-16)28-19(18)22(23,24)25/h3-10,13-14H,2,11-12H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-ethoxybenzoyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46885139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).