6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C23H25N7O — CID 146225441

IUPAC6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(-c3cnn(Cc4ccccc4)c3)c[nH]c2c(=O)n2c(C)nnc12
InChIInChI=1S/C23H25N7O/c1-3-4-8-11-29-21-19(13-24-20(21)22(31)30-16(2)26-27-23(29)30)18-12-25-28(15-18)14-17-9-6-5-7-10-17/h5-7,9-10,12-13,15,24H,3-4,8,11,14H2,1-2H3
InChIKeyKQRJGJJHYOKUJF-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.78
Rot. Bonds7

About 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 146225441) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID146225441
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(-c3cnn(Cc4ccccc4)c3)c[nH]c2c(=O)n2c(C)nnc12
InChIInChI=1S/C23H25N7O/c1-3-4-8-11-29-21-19(13-24-20(21)22(31)30-16(2)26-27-23(29)30)18-12-25-28(15-18)14-17-9-6-5-7-10-17/h5-7,9-10,12-13,15,24H,3-4,8,11,14H2,1-2H3
InChIKeyKQRJGJJHYOKUJF-UHFFFAOYSA-N
XLogP3.78
TPSA85.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 146225441) is 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is CCCCCn1c2c(-c3cnn(Cc4ccccc4)c3)c[nH]c2c(=O)n2c(C)nnc12.
What is the InChIKey of 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is KQRJGJJHYOKUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-3-4-8-11-29-21-19(13-24-20(21)22(31)30-16(2)26-27-23(29)30)18-12-25-28(15-18)14-17-9-6-5-7-10-17/h5-7,9-10,12-13,15,24H,3-4,8,11,14H2,1-2H3.
What are the key properties of 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 415.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzylpyrazol-4-yl)-12-methyl-8-pentyl-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 146225441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).