ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C16H11ClF3N3O2 — CID 134610241

IUPACethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc3c(Cl)nccc23)c1C(F)(F)F
InChIInChI=1S/C16H11ClF3N3O2/c1-2-25-15(24)11-8-22-23(13(11)16(18,19)20)12-5-3-4-10-9(12)6-7-21-14(10)17/h3-8H,2H2,1H3
InChIKeyNUJPTSUAUHOXIX-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.27
Rot. Bonds3

About ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 134610241) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID134610241
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Nameethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc3c(Cl)nccc23)c1C(F)(F)F
InChIInChI=1S/C16H11ClF3N3O2/c1-2-25-15(24)11-8-22-23(13(11)16(18,19)20)12-5-3-4-10-9(12)6-7-21-14(10)17/h3-8H,2H2,1H3
InChIKeyNUJPTSUAUHOXIX-UHFFFAOYSA-N
XLogP4.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 134610241) is ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc3c(Cl)nccc23)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is NUJPTSUAUHOXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c1-2-25-15(24)11-8-22-23(13(11)16(18,19)20)12-5-3-4-10-9(12)6-7-21-14(10)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 369.73 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-chloroisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134610241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).