ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate

C24H17F3N4O3 — CID 46094128

IUPACethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(F)cc(F)c3F)c2)n(-c2ccccn2)n1
InChIInChI=1S/C24H17F3N4O3/c1-2-34-24(33)19-13-20(31(30-19)21-8-3-4-9-28-21)14-6-5-7-16(10-14)29-23(32)17-11-15(25)12-18(26)22(17)27/h3-13H,2H2,1H3,(H,29,32)
InChIKeyGNDHMBQVZNUUTQ-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.78
Rot. Bonds6

About ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 46094128) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID46094128
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Nameethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(F)cc(F)c3F)c2)n(-c2ccccn2)n1
InChIInChI=1S/C24H17F3N4O3/c1-2-34-24(33)19-13-20(31(30-19)21-8-3-4-9-28-21)14-6-5-7-16(10-14)29-23(32)17-11-15(25)12-18(26)22(17)27/h3-13H,2H2,1H3,(H,29,32)
InChIKeyGNDHMBQVZNUUTQ-UHFFFAOYSA-N
XLogP4.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate (CID 46094128) is ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(F)cc(F)c3F)c2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is GNDHMBQVZNUUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c1-2-34-24(33)19-13-20(31(30-19)21-8-3-4-9-28-21)14-6-5-7-16(10-14)29-23(32)17-11-15(25)12-18(26)22(17)27/h3-13H,2H2,1H3,(H,29,32).
What are the key properties of ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 466.42 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyridin-2-yl-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46094128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).