N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C38H38F6N8O7 — CID 161002217

IUPACN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccc(O)c3)nc2C(F)(F)F)cc1.CCOc1ccc(C(=O)NCCNC(=O)c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O4.C16H17F3N4O3/c1-2-33-17-8-6-14(7-9-17)20(31)26-10-11-27-21(32)18-13-29(28-19(18)22(23,24)25)15-4-3-5-16(30)12-15;1-2-26-11-5-3-10(4-6-11)14(24)20-7-8-21-15(25)12-9-22-23-13(12)16(17,18)19/h3-9,12-13,30H,2,10-11H2,1H3,(H,26,31)(H,27,32);3-6,9H,2,7-8H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyTWAMRHDSRPTHEB-UHFFFAOYSA-N
MW832.76 g/mol
LogP5.14
Rot. Bonds15

About N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 161002217) has the molecular formula C38H38F6N8O7 and a molecular weight of 832.76 g/mol. Its IUPAC name is N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID161002217
Molecular FormulaC38H38F6N8O7
Molecular Weight832.76 g/mol
Exact Mass832.28
IUPAC NameN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccc(O)c3)nc2C(F)(F)F)cc1.CCOc1ccc(C(=O)NCCNC(=O)c2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N4O4.C16H17F3N4O3/c1-2-33-17-8-6-14(7-9-17)20(31)26-10-11-27-21(32)18-13-29(28-19(18)22(23,24)25)15-4-3-5-16(30)12-15;1-2-26-11-5-3-10(4-6-11)14(24)20-7-8-21-15(25)12-9-22-23-13(12)16(17,18)19/h3-9,12-13,30H,2,10-11H2,1H3,(H,26,31)(H,27,32);3-6,9H,2,7-8H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyTWAMRHDSRPTHEB-UHFFFAOYSA-N
XLogP5.14
TPSA201.59 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.76
LogP ≤ 55.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[(2R)-2-[(4-ethoxybenzoyl)amino]-3-hydroxypropyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 46885002
N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide
CID 71132766
N-[2-[(4-ethoxybenzoyl)amino]ethyl]-3-hydroxybenzamide
CID 108540575
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
CID 159315411
4-ethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350028
N-[2-[[2-(4-ethoxyphenyl)acetyl]amino]ethyl]-3-hydroxybenzamide
CID 108541923
2,6-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66693610
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020315
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108540562
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 39580083

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 161002217) is N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccc(O)c3)nc2C(F)(F)F)cc1.CCOc1ccc(C(=O)NCCNC(=O)c2cn[nH]c2C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is TWAMRHDSRPTHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4.C16H17F3N4O3/c1-2-33-17-8-6-14(7-9-17)20(31)26-10-11-27-21(32)18-13-29(28-19(18)22(23,24)25)15-4-3-5-16(30)12-15;1-2-26-11-5-3-10(4-6-11)14(24)20-7-8-21-15(25)12-9-22-23-13(12)16(17,18)19/h3-9,12-13,30H,2,10-11H2,1H3,(H,26,31)(H,27,32);3-6,9H,2,7-8H2,1H3,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 832.76 g/mol, XLogP of 5.14, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 161002217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).