4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C11H10N8 — CID 135568206

IUPAC4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cnn(Cc2nc3c4cn[nH]c4ncn3n2)c1
InChIInChI=1S/C11H10N8/c1-7-2-14-18(4-7)5-9-15-11-8-3-13-16-10(8)12-6-19(11)17-9/h2-4,6H,5H2,1H3,(H,13,16)
InChIKeyYEYIWFGLVMQLMA-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.55
Rot. Bonds2

About 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135568206) has the molecular formula C11H10N8 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135568206
Molecular FormulaC11H10N8
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cnn(Cc2nc3c4cn[nH]c4ncn3n2)c1
InChIInChI=1S/C11H10N8/c1-7-2-14-18(4-7)5-9-15-11-8-3-13-16-10(8)12-6-19(11)17-9/h2-4,6H,5H2,1H3,(H,13,16)
InChIKeyYEYIWFGLVMQLMA-UHFFFAOYSA-N
XLogP0.55
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135568206) is 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1cnn(Cc2nc3c4cn[nH]c4ncn3n2)c1.
What is the InChIKey of 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YEYIWFGLVMQLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N8/c1-7-2-14-18(4-7)5-9-15-11-8-3-13-16-10(8)12-6-19(11)17-9/h2-4,6H,5H2,1H3,(H,13,16).
What are the key properties of 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 254.26 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpyrazol-1-yl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 135568206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).