13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene

C16H14N8 — CID 23331629

IUPAC13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene
SMILESCCn1ncc2c1ncc1c(-n3cccn3)nc3cc(C)nn3c12
InChIInChI=1S/C16H14N8/c1-3-22-15-12(9-19-22)14-11(8-17-15)16(23-6-4-5-18-23)20-13-7-10(2)21-24(13)14/h4-9H,3H2,1-2H3
InChIKeyOBYUFZIYYHWKQF-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.14
Rot. Bonds2

About 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene

13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene (PubChem CID 23331629) has the molecular formula C16H14N8 and a molecular weight of 318.34 g/mol. Its IUPAC name is 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene.

Molecular Properties

Compound Name13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene
PubChem CID23331629
Molecular FormulaC16H14N8
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene
SMILESCCn1ncc2c1ncc1c(-n3cccn3)nc3cc(C)nn3c12
InChIInChI=1S/C16H14N8/c1-3-22-15-12(9-19-22)14-11(8-17-15)16(23-6-4-5-18-23)20-13-7-10(2)21-24(13)14/h4-9H,3H2,1-2H3
InChIKeyOBYUFZIYYHWKQF-UHFFFAOYSA-N
XLogP2.14
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene?
The IUPAC name of 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene (CID 23331629) is 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene.
What is the SMILES notation for 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene?
The canonical SMILES for 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene is CCn1ncc2c1ncc1c(-n3cccn3)nc3cc(C)nn3c12.
What is the InChIKey of 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene?
The InChIKey is OBYUFZIYYHWKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8/c1-3-22-15-12(9-19-22)14-11(8-17-15)16(23-6-4-5-18-23)20-13-7-10(2)21-24(13)14/h4-9H,3H2,1-2H3.
What are the key properties of 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene?
13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene has a molecular weight of 318.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-4-methyl-8-pyrazol-1-yl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene is sourced from PubChem (CID 23331629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).