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

C16H12ClFIN3O2 — CID 134178285

IUPACethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1I
InChIInChI=1S/C16H12ClFIN3O2/c1-2-24-16(23)12-8-22(21-15(12)19)7-9-3-10-5-11(17)6-20-14(10)13(18)4-9/h3-6,8H,2,7H2,1H3
InChIKeyQGWMUHHMWRDFGF-UHFFFAOYSA-N
MW459.65 g/mol
LogP4.05
Rot. Bonds4

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

ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate (PubChem CID 134178285) has the molecular formula C16H12ClFIN3O2 and a molecular weight of 459.65 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate
PubChem CID134178285
Molecular FormulaC16H12ClFIN3O2
Molecular Weight459.65 g/mol
Exact Mass458.96
IUPAC Nameethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1I
InChIInChI=1S/C16H12ClFIN3O2/c1-2-24-16(23)12-8-22(21-15(12)19)7-9-3-10-5-11(17)6-20-14(10)13(18)4-9/h3-6,8H,2,7H2,1H3
InChIKeyQGWMUHHMWRDFGF-UHFFFAOYSA-N
XLogP4.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.65
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate (CID 134178285) is ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2cc(F)c3ncc(Cl)cc3c2)nc1I.
What is the InChIKey of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate?
The InChIKey is QGWMUHHMWRDFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFIN3O2/c1-2-24-16(23)12-8-22(21-15(12)19)7-9-3-10-5-11(17)6-20-14(10)13(18)4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate?
ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-iodopyrazole-4-carboxylate has a molecular weight of 459.65 g/mol, XLogP of 4.05, 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-iodopyrazole-4-carboxylate is sourced from PubChem (CID 134178285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).