ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole

C16H26N6O — CID 155728028

IUPACethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole
SMILESCC.CN1CCCn2nc3c(c2C1=O)CNCC3.c1cn[nH]c1
InChIInChI=1S/C11H16N4O.C3H4N2.C2H6/c1-14-5-2-6-15-10(11(14)16)8-7-12-4-3-9(8)13-15;1-2-4-5-3-1;1-2/h12H,2-7H2,1H3;1-3H,(H,4,5);1-2H3
InChIKeySBYSEUQDBCGLFA-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.44
Rot. Bonds

About ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole

ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole (PubChem CID 155728028) has the molecular formula C16H26N6O and a molecular weight of 318.42 g/mol. Its IUPAC name is ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole.

Molecular Properties

Compound Nameethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole
PubChem CID155728028
Molecular FormulaC16H26N6O
Molecular Weight318.42 g/mol
Exact Mass318.22
IUPAC Nameethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole
SMILESCC.CN1CCCn2nc3c(c2C1=O)CNCC3.c1cn[nH]c1
InChIInChI=1S/C11H16N4O.C3H4N2.C2H6/c1-14-5-2-6-15-10(11(14)16)8-7-12-4-3-9(8)13-15;1-2-4-5-3-1;1-2/h12H,2-7H2,1H3;1-3H,(H,4,5);1-2H3
InChIKeySBYSEUQDBCGLFA-UHFFFAOYSA-N
XLogP1.44
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole?
The IUPAC name of ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole (CID 155728028) is ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole.
What is the SMILES notation for ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole?
The canonical SMILES for ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole is CC.CN1CCCn2nc3c(c2C1=O)CNCC3.c1cn[nH]c1.
What is the InChIKey of ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole?
The InChIKey is SBYSEUQDBCGLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O.C3H4N2.C2H6/c1-14-5-2-6-15-10(11(14)16)8-7-12-4-3-9(8)13-15;1-2-4-5-3-1;1-2/h12H,2-7H2,1H3;1-3H,(H,4,5);1-2H3.
What are the key properties of ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole?
ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole has a molecular weight of 318.42 g/mol, XLogP of 1.44, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;13-methyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;1H-pyrazole is sourced from PubChem (CID 155728028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).