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

C17H14N8 — CID 4777402

IUPAC10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(-c3cccc(Cn4cccn4)c3)nc21
InChIInChI=1S/C17H14N8/c1-23-16-14(9-20-23)17-21-15(22-25(17)11-18-16)13-5-2-4-12(8-13)10-24-7-3-6-19-24/h2-9,11H,10H2,1H3
InChIKeyBMVIKNNZNSJZRU-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.92
Rot. Bonds3

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

10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4777402) has the molecular formula C17H14N8 and a molecular weight of 330.36 g/mol. Its IUPAC name is 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4777402
Molecular FormulaC17H14N8
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC Name10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(-c3cccc(Cn4cccn4)c3)nc21
InChIInChI=1S/C17H14N8/c1-23-16-14(9-20-23)17-21-15(22-25(17)11-18-16)13-5-2-4-12(8-13)10-24-7-3-6-19-24/h2-9,11H,10H2,1H3
InChIKeyBMVIKNNZNSJZRU-UHFFFAOYSA-N
XLogP1.92
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-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 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4777402) is 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-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 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1ncc2c1ncn1nc(-c3cccc(Cn4cccn4)c3)nc21.
What is the InChIKey of 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BMVIKNNZNSJZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8/c1-23-16-14(9-20-23)17-21-15(22-25(17)11-18-16)13-5-2-4-12(8-13)10-24-7-3-6-19-24/h2-9,11H,10H2,1H3.
What are the key properties of 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-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 330.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-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 4777402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).