6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate

C11H9F3N4O2 — CID 67426076

IUPAC6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1n[nH]c2ncc3c(c12)CCNC3)C(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)10(19)20-9-7-6-1-2-15-3-5(6)4-16-8(7)17-18-9/h4,15H,1-3H2,(H,16,17,18)
InChIKeyQNMSEPKYIZFRGD-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.07
Rot. Bonds1

About 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate

6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate (PubChem CID 67426076) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate
PubChem CID67426076
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1n[nH]c2ncc3c(c12)CCNC3)C(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)10(19)20-9-7-6-1-2-15-3-5(6)4-16-8(7)17-18-9/h4,15H,1-3H2,(H,16,17,18)
InChIKeyQNMSEPKYIZFRGD-UHFFFAOYSA-N
XLogP1.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate?
The IUPAC name of 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate (CID 67426076) is 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate is O=C(Oc1n[nH]c2ncc3c(c12)CCNC3)C(F)(F)F.
What is the InChIKey of 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate?
The InChIKey is QNMSEPKYIZFRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)10(19)20-9-7-6-1-2-15-3-5(6)4-16-8(7)17-18-9/h4,15H,1-3H2,(H,16,17,18).
What are the key properties of 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate?
6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate has a molecular weight of 286.21 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-3H-pyrazolo[3,4-c][2,7]naphthyridin-1-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 67426076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).