1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide

C22H20N6O2 — CID 145352880

IUPAC1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide
SMILESCC1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4)nc3n21
InChIInChI=1S/C22H20N6O2/c1-14-10-23-22(30)18-9-16-7-8-19(25-20(16)28(14)18)26-21(29)17-11-24-27(13-17)12-15-5-3-2-4-6-15/h2-9,11,13-14H,10,12H2,1H3,(H,23,30)(H,25,26,29)
InChIKeyXYMNFMNOEWBPNB-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.84
Rot. Bonds4

About 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide

1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide (PubChem CID 145352880) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide
PubChem CID145352880
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide
SMILESCC1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4)nc3n21
InChIInChI=1S/C22H20N6O2/c1-14-10-23-22(30)18-9-16-7-8-19(25-20(16)28(14)18)26-21(29)17-11-24-27(13-17)12-15-5-3-2-4-6-15/h2-9,11,13-14H,10,12H2,1H3,(H,23,30)(H,25,26,29)
InChIKeyXYMNFMNOEWBPNB-UHFFFAOYSA-N
XLogP2.84
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide (CID 145352880) is 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide is CC1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4)nc3n21.
What is the InChIKey of 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide?
The InChIKey is XYMNFMNOEWBPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-14-10-23-22(30)18-9-16-7-8-19(25-20(16)28(14)18)26-21(29)17-11-24-27(13-17)12-15-5-3-2-4-6-15/h2-9,11,13-14H,10,12H2,1H3,(H,23,30)(H,25,26,29).
What are the key properties of 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide?
1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 145352880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).