(2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone

C16H18N6O — CID 90628380

IUPAC(2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cc(C(=O)N2CCc3c(cnc4cc(C)nn34)C2)n(C)n1
InChIInChI=1S/C16H18N6O/c1-10-6-14(20(3)18-10)16(23)21-5-4-13-12(9-21)8-17-15-7-11(2)19-22(13)15/h6-8H,4-5,9H2,1-3H3
InChIKeyXNVLAUDXKFMXMT-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.28
Rot. Bonds1

About (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone

(2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone (PubChem CID 90628380) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
PubChem CID90628380
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name(2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
SMILESCc1cc(C(=O)N2CCc3c(cnc4cc(C)nn34)C2)n(C)n1
InChIInChI=1S/C16H18N6O/c1-10-6-14(20(3)18-10)16(23)21-5-4-13-12(9-21)8-17-15-7-11(2)19-22(13)15/h6-8H,4-5,9H2,1-3H3
InChIKeyXNVLAUDXKFMXMT-UHFFFAOYSA-N
XLogP1.28
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone (CID 90628380) is (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is Cc1cc(C(=O)N2CCc3c(cnc4cc(C)nn34)C2)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
The InChIKey is XNVLAUDXKFMXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-10-6-14(20(3)18-10)16(23)21-5-4-13-12(9-21)8-17-15-7-11(2)19-22(13)15/h6-8H,4-5,9H2,1-3H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone?
(2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone has a molecular weight of 310.36 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone is sourced from PubChem (CID 90628380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).