methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate

C19H13F3N4O3 — CID 121237920

IUPACmethyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc2c(c1)N(CC(F)(F)F)C(=O)C1=CN=NC12
InChIInChI=1S/C19H13F3N4O3/c1-29-18(28)16-11(3-2-6-23-16)10-4-5-12-14(7-10)26(9-19(20,21)22)17(27)13-8-24-25-15(12)13/h2-8,15H,9H2,1H3
InChIKeyKPLVIQZMZQBPPJ-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.83
Rot. Bonds3

About methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate

methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate (PubChem CID 121237920) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate
PubChem CID121237920
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Namemethyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc2c(c1)N(CC(F)(F)F)C(=O)C1=CN=NC12
InChIInChI=1S/C19H13F3N4O3/c1-29-18(28)16-11(3-2-6-23-16)10-4-5-12-14(7-10)26(9-19(20,21)22)17(27)13-8-24-25-15(12)13/h2-8,15H,9H2,1H3
InChIKeyKPLVIQZMZQBPPJ-UHFFFAOYSA-N
XLogP3.83
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate (CID 121237920) is methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate is COC(=O)c1ncccc1-c1ccc2c(c1)N(CC(F)(F)F)C(=O)C1=CN=NC12.
What is the InChIKey of methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate?
The InChIKey is KPLVIQZMZQBPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c1-29-18(28)16-11(3-2-6-23-16)10-4-5-12-14(7-10)26(9-19(20,21)22)17(27)13-8-24-25-15(12)13/h2-8,15H,9H2,1H3.
What are the key properties of methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate?
methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate has a molecular weight of 402.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-9bH-pyrazolo[4,3-c]quinolin-7-yl]pyridine-2-carboxylate is sourced from PubChem (CID 121237920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).