11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

C13H13N5 — CID 145157569

IUPAC11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESCn1cc(-c2ccc3nc4n(c3n2)CCC4)cn1
InChIInChI=1S/C13H13N5/c1-17-8-9(7-14-17)10-4-5-11-13(16-10)18-6-2-3-12(18)15-11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOQGZVQOFFMMUFD-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.78
Rot. Bonds1

About 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (PubChem CID 145157569) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.

Molecular Properties

Compound Name11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
PubChem CID145157569
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESCn1cc(-c2ccc3nc4n(c3n2)CCC4)cn1
InChIInChI=1S/C13H13N5/c1-17-8-9(7-14-17)10-4-5-11-13(16-10)18-6-2-3-12(18)15-11/h4-5,7-8H,2-3,6H2,1H3
InChIKeyOQGZVQOFFMMUFD-UHFFFAOYSA-N
XLogP1.78
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The IUPAC name of 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (CID 145157569) is 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.
What is the SMILES notation for 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The canonical SMILES for 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is Cn1cc(-c2ccc3nc4n(c3n2)CCC4)cn1.
What is the InChIKey of 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The InChIKey is OQGZVQOFFMMUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-17-8-9(7-14-17)10-4-5-11-13(16-10)18-6-2-3-12(18)15-11/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene has a molecular weight of 239.28 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methylpyrazol-4-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is sourced from PubChem (CID 145157569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).