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

C22H21F3N4O4 — CID 46885000

IUPACN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3O)nc2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O4/c1-2-33-15-9-7-14(8-10-15)20(31)26-11-12-27-21(32)16-13-29(28-19(16)22(23,24)25)17-5-3-4-6-18(17)30/h3-10,13,30H,2,11-12H2,1H3,(H,26,31)(H,27,32)
InChIKeyYFNFMTRDIYICCU-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.16
Rot. Bonds8

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

N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46885000) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46885000
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC NameN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3O)nc2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O4/c1-2-33-15-9-7-14(8-10-15)20(31)26-11-12-27-21(32)16-13-29(28-19(16)22(23,24)25)17-5-3-4-6-18(17)30/h3-10,13,30H,2,11-12H2,1H3,(H,26,31)(H,27,32)
InChIKeyYFNFMTRDIYICCU-UHFFFAOYSA-N
XLogP3.16
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
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-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 46885000) is N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3O)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YFNFMTRDIYICCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-2-33-15-9-7-14(8-10-15)20(31)26-11-12-27-21(32)16-13-29(28-19(16)22(23,24)25)17-5-3-4-6-18(17)30/h3-10,13,30H,2,11-12H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(2-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46885000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).