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

C21H20F3N5O3 — CID 46884952

IUPACN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccncc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O3/c1-2-32-16-5-3-14(4-6-16)19(30)26-11-12-27-20(31)17-13-29(15-7-9-25-10-8-15)28-18(17)21(22,23)24/h3-10,13H,2,11-12H2,1H3,(H,26,30)(H,27,31)
InChIKeyJNSNNDRHMRMJDW-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.84
Rot. Bonds8

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

N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46884952) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46884952
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC NameN-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccncc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N5O3/c1-2-32-16-5-3-14(4-6-16)19(30)26-11-12-27-20(31)17-13-29(15-7-9-25-10-8-15)28-18(17)21(22,23)24/h3-10,13H,2,11-12H2,1H3,(H,26,30)(H,27,31)
InChIKeyJNSNNDRHMRMJDW-UHFFFAOYSA-N
XLogP2.84
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.84
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-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 46884952) is N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccncc3)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JNSNNDRHMRMJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-2-32-16-5-3-14(4-6-16)19(30)26-11-12-27-20(31)17-13-29(15-7-9-25-10-8-15)28-18(17)21(22,23)24/h3-10,13H,2,11-12H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 2.84, 8 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-pyridin-4-yl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46884952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).