12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C15H14N6O — CID 56648589

IUPAC12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cn[nH]c4)n3c2n1
InChIInChI=1S/C15H14N6O/c1-8-13-9(2)19-14(10-6-16-17-7-10)21(13)15-11(18-8)4-5-12(20-15)22-3/h4-7H,1-3H3,(H,16,17)
InChIKeyPFHNYXFZVYZXGX-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.29
Rot. Bonds2

About 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 56648589) has the molecular formula C15H14N6O and a molecular weight of 294.32 g/mol. Its IUPAC name is 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID56648589
Molecular FormulaC15H14N6O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cn[nH]c4)n3c2n1
InChIInChI=1S/C15H14N6O/c1-8-13-9(2)19-14(10-6-16-17-7-10)21(13)15-11(18-8)4-5-12(20-15)22-3/h4-7H,1-3H3,(H,16,17)
InChIKeyPFHNYXFZVYZXGX-UHFFFAOYSA-N
XLogP2.29
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 56648589) is 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C)nc(-c4cn[nH]c4)n3c2n1.
What is the InChIKey of 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is PFHNYXFZVYZXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O/c1-8-13-9(2)19-14(10-6-16-17-7-10)21(13)15-11(18-8)4-5-12(20-15)22-3/h4-7H,1-3H3,(H,16,17).
What are the key properties of 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 294.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5,7-dimethyl-3-(1H-pyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 56648589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).