5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one

C23H24N7O+ — CID 166596316

IUPAC5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one
SMILESCCCCC[n+]1c2c(c(=O)n3c(C)nnc31)=NC(c1cnn(Cc3ccccc3)c1)=C2
InChIInChI=1S/C23H24N7O/c1-3-4-8-11-29-20-12-19(25-21(20)22(31)30-16(2)26-27-23(29)30)18-13-24-28(15-18)14-17-9-6-5-7-10-17/h5-7,9-10,12-13,15H,3-4,8,11,14H2,1-2H3/q+1
InChIKeyRSKXIZZQSPDKBA-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.97
Rot. Bonds7

About 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one

5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one (PubChem CID 166596316) has the molecular formula C23H24N7O+ and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one.

Molecular Properties

Compound Name5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one
PubChem CID166596316
Molecular FormulaC23H24N7O+
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one
SMILESCCCCC[n+]1c2c(c(=O)n3c(C)nnc31)=NC(c1cnn(Cc3ccccc3)c1)=C2
InChIInChI=1S/C23H24N7O/c1-3-4-8-11-29-20-12-19(25-21(20)22(31)30-16(2)26-27-23(29)30)18-13-24-28(15-18)14-17-9-6-5-7-10-17/h5-7,9-10,12-13,15H,3-4,8,11,14H2,1-2H3/q+1
InChIKeyRSKXIZZQSPDKBA-UHFFFAOYSA-N
XLogP1.97
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
The IUPAC name of 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one (CID 166596316) is 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one.
What is the SMILES notation for 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one is CCCCC[n+]1c2c(c(=O)n3c(C)nnc31)=NC(c1cnn(Cc3ccccc3)c1)=C2.
What is the InChIKey of 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
The InChIKey is RSKXIZZQSPDKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N7O/c1-3-4-8-11-29-20-12-19(25-21(20)22(31)30-16(2)26-27-23(29)30)18-13-24-28(15-18)14-17-9-6-5-7-10-17/h5-7,9-10,12-13,15H,3-4,8,11,14H2,1-2H3/q+1.
What are the key properties of 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one has a molecular weight of 414.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one is sourced from PubChem (CID 166596316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).