ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate

C17H15ClFN3O2 — CID 134178286

IUPACethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C
InChIInChI=1S/C17H15ClFN3O2/c1-3-24-17(23)14-9-22(21-10(14)2)8-11-4-12-6-13(18)7-20-16(12)15(19)5-11/h4-7,9H,3,8H2,1-2H3
InChIKeySKQLXKLFVCRBDT-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.76
Rot. Bonds4

About ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate

ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 134178286) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID134178286
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Nameethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C
InChIInChI=1S/C17H15ClFN3O2/c1-3-24-17(23)14-9-22(21-10(14)2)8-11-4-12-6-13(18)7-20-16(12)15(19)5-11/h4-7,9H,3,8H2,1-2H3
InChIKeySKQLXKLFVCRBDT-UHFFFAOYSA-N
XLogP3.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate (CID 134178286) is ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1C.
What is the InChIKey of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is SKQLXKLFVCRBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-3-24-17(23)14-9-22(21-10(14)2)8-11-4-12-6-13(18)7-20-16(12)15(19)5-11/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate?
ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 347.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 134178286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).