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

C24H25F3N4O4 — CID 46884949

IUPACN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccc(OCC)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N4O4/c1-3-34-18-10-8-16(9-11-18)22(32)28-12-13-29-23(33)20-15-31(30-21(20)24(25,26)27)17-6-5-7-19(14-17)35-4-2/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyPDEPDVKYOQSNRQ-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.85
Rot. Bonds10

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

N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46884949) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46884949
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC NameN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccc(OCC)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N4O4/c1-3-34-18-10-8-16(9-11-18)22(32)28-12-13-29-23(33)20-15-31(30-21(20)24(25,26)27)17-6-5-7-19(14-17)35-4-2/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyPDEPDVKYOQSNRQ-UHFFFAOYSA-N
XLogP3.85
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 46884949) is N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccc(OCC)c3)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PDEPDVKYOQSNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-3-34-18-10-8-16(9-11-18)22(32)28-12-13-29-23(33)20-15-31(30-21(20)24(25,26)27)17-6-5-7-19(14-17)35-4-2/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-ethoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46884949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).