methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate

C18H12F3N5O3 — CID 86298893

IUPACmethyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1cnc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C18H12F3N5O3/c1-29-17(28)14-10(3-2-4-22-14)9-5-12-15(23-6-9)13-11(7-24-25-13)16(27)26(12)8-18(19,20)21/h2-7H,8H2,1H3,(H,24,25)
InChIKeyBZRYJKJCUCIAQN-UHFFFAOYSA-N
MW403.32 g/mol
LogP2.68
Rot. Bonds3

About methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate

methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate (PubChem CID 86298893) has the molecular formula C18H12F3N5O3 and a molecular weight of 403.32 g/mol. Its IUPAC name is methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate
PubChem CID86298893
Molecular FormulaC18H12F3N5O3
Molecular Weight403.32 g/mol
Exact Mass403.09
IUPAC Namemethyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1cnc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1
InChIInChI=1S/C18H12F3N5O3/c1-29-17(28)14-10(3-2-4-22-14)9-5-12-15(23-6-9)13-11(7-24-25-13)16(27)26(12)8-18(19,20)21/h2-7H,8H2,1H3,(H,24,25)
InChIKeyBZRYJKJCUCIAQN-UHFFFAOYSA-N
XLogP2.68
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate (CID 86298893) is methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate is COC(=O)c1ncccc1-c1cnc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1.
What is the InChIKey of methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate?
The InChIKey is BZRYJKJCUCIAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O3/c1-29-17(28)14-10(3-2-4-22-14)9-5-12-15(23-6-9)13-11(7-24-25-13)16(27)26(12)8-18(19,20)21/h2-7H,8H2,1H3,(H,24,25).
What are the key properties of methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate?
methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate has a molecular weight of 403.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-oxo-5-(2,2,2-trifluoroethyl)-1H-pyrazolo[4,5-c][1,5]naphthyridin-7-yl]pyridine-2-carboxylate is sourced from PubChem (CID 86298893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).