5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C18H23N5 — CID 110220987

IUPAC5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESC=CCn1cc(CN2C3CCC2c2cnc(C)nc2C3)c(C)n1
InChIInChI=1S/C18H23N5/c1-4-7-22-10-14(12(2)21-22)11-23-15-5-6-18(23)16-9-19-13(3)20-17(16)8-15/h4,9-10,15,18H,1,5-8,11H2,2-3H3
InChIKeyJTESQBAYSZCQJP-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.74
Rot. Bonds4

About 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110220987) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110220987
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESC=CCn1cc(CN2C3CCC2c2cnc(C)nc2C3)c(C)n1
InChIInChI=1S/C18H23N5/c1-4-7-22-10-14(12(2)21-22)11-23-15-5-6-18(23)16-9-19-13(3)20-17(16)8-15/h4,9-10,15,18H,1,5-8,11H2,2-3H3
InChIKeyJTESQBAYSZCQJP-UHFFFAOYSA-N
XLogP2.74
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110220987) is 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is C=CCn1cc(CN2C3CCC2c2cnc(C)nc2C3)c(C)n1.
What is the InChIKey of 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is JTESQBAYSZCQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c1-4-7-22-10-14(12(2)21-22)11-23-15-5-6-18(23)16-9-19-13(3)20-17(16)8-15/h4,9-10,15,18H,1,5-8,11H2,2-3H3.
What are the key properties of 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 309.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-12-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110220987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).