3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene

C13H12N6 — CID 58009932

IUPAC3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
SMILESCn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)cn1
InChIInChI=1S/C13H12N6/c1-18-7-9(6-15-18)11-3-10-12-8(5-16-19(12)2)4-14-13(10)17-11/h3-7,16H,1-2H3
InChIKeyQVRMOHBVFBGTHK-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.85
Rot. Bonds1

About 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene

3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene (PubChem CID 58009932) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene.

Molecular Properties

Compound Name3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
PubChem CID58009932
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
SMILESCn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)cn1
InChIInChI=1S/C13H12N6/c1-18-7-9(6-15-18)11-3-10-12-8(5-16-19(12)2)4-14-13(10)17-11/h3-7,16H,1-2H3
InChIKeyQVRMOHBVFBGTHK-UHFFFAOYSA-N
XLogP1.85
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
The IUPAC name of 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene (CID 58009932) is 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene.
What is the SMILES notation for 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
The canonical SMILES for 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene is Cn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)cn1.
What is the InChIKey of 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
The InChIKey is QVRMOHBVFBGTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6/c1-18-7-9(6-15-18)11-3-10-12-8(5-16-19(12)2)4-14-13(10)17-11/h3-7,16H,1-2H3.
What are the key properties of 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene?
3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene has a molecular weight of 252.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-11-(1-methylpyrazol-4-yl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene is sourced from PubChem (CID 58009932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).