3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde

C20H16N6O — CID 118159651

IUPAC3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde
SMILESCc1nnc2ccc3c(cc(-c4ccn[nH]4)n3Cc3cccc(C=O)c3)n12
InChIInChI=1S/C20H16N6O/c1-13-22-24-20-6-5-17-19(26(13)20)10-18(16-7-8-21-23-16)25(17)11-14-3-2-4-15(9-14)12-27/h2-10,12H,11H2,1H3,(H,21,23)
InChIKeyJOULKDSFTJRXQY-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.24
Rot. Bonds4

About 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde

3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde (PubChem CID 118159651) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde
PubChem CID118159651
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde
SMILESCc1nnc2ccc3c(cc(-c4ccn[nH]4)n3Cc3cccc(C=O)c3)n12
InChIInChI=1S/C20H16N6O/c1-13-22-24-20-6-5-17-19(26(13)20)10-18(16-7-8-21-23-16)25(17)11-14-3-2-4-15(9-14)12-27/h2-10,12H,11H2,1H3,(H,21,23)
InChIKeyJOULKDSFTJRXQY-UHFFFAOYSA-N
XLogP3.24
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde?
The IUPAC name of 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde (CID 118159651) is 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde?
The canonical SMILES for 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde is Cc1nnc2ccc3c(cc(-c4ccn[nH]4)n3Cc3cccc(C=O)c3)n12.
What is the InChIKey of 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde?
The InChIKey is JOULKDSFTJRXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c1-13-22-24-20-6-5-17-19(26(13)20)10-18(16-7-8-21-23-16)25(17)11-14-3-2-4-15(9-14)12-27/h2-10,12H,11H2,1H3,(H,21,23).
What are the key properties of 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde?
3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde has a molecular weight of 356.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[12-methyl-4-(1H-pyrazol-5-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methyl]benzaldehyde is sourced from PubChem (CID 118159651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).