ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate

C17H11BrF3N3O2 — CID 118209119

IUPACethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(F)c(F)c(F)c2)c(-c2cccnc2)c1Br
InChIInChI=1S/C17H11BrF3N3O2/c1-2-26-17(25)15-13(18)16(9-4-3-5-22-8-9)24(23-15)10-6-11(19)14(21)12(20)7-10/h3-8H,2H2,1H3
InChIKeyOVUKAXWQRCFDJX-UHFFFAOYSA-N
MW426.19 g/mol
LogP4.29
Rot. Bonds4

About ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate

ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate (PubChem CID 118209119) has the molecular formula C17H11BrF3N3O2 and a molecular weight of 426.19 g/mol. Its IUPAC name is ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate
PubChem CID118209119
Molecular FormulaC17H11BrF3N3O2
Molecular Weight426.19 g/mol
Exact Mass425.00
IUPAC Nameethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(F)c(F)c(F)c2)c(-c2cccnc2)c1Br
InChIInChI=1S/C17H11BrF3N3O2/c1-2-26-17(25)15-13(18)16(9-4-3-5-22-8-9)24(23-15)10-6-11(19)14(21)12(20)7-10/h3-8H,2H2,1H3
InChIKeyOVUKAXWQRCFDJX-UHFFFAOYSA-N
XLogP4.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.19
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate (CID 118209119) is ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cc(F)c(F)c(F)c2)c(-c2cccnc2)c1Br.
What is the InChIKey of ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate?
The InChIKey is OVUKAXWQRCFDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N3O2/c1-2-26-17(25)15-13(18)16(9-4-3-5-22-8-9)24(23-15)10-6-11(19)14(21)12(20)7-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate?
ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate has a molecular weight of 426.19 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-pyridin-3-yl-1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118209119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).