1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione

C17H24N4O2 — CID 2148794

IUPAC1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione
SMILESCc1cc(C)n(C(=O)CCCCCC(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C17H24N4O2/c1-12-10-14(3)20(18-12)16(22)8-6-5-7-9-17(23)21-15(4)11-13(2)19-21/h10-11H,5-9H2,1-4H3
InChIKeyDHOLBONKEUZRDH-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.24
Rot. Bonds6

About 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione

1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione (PubChem CID 2148794) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione.

Molecular Properties

Compound Name1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione
PubChem CID2148794
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione
SMILESCc1cc(C)n(C(=O)CCCCCC(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C17H24N4O2/c1-12-10-14(3)20(18-12)16(22)8-6-5-7-9-17(23)21-15(4)11-13(2)19-21/h10-11H,5-9H2,1-4H3
InChIKeyDHOLBONKEUZRDH-UHFFFAOYSA-N
XLogP3.24
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione?
The IUPAC name of 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione (CID 2148794) is 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione.
What is the SMILES notation for 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione?
The canonical SMILES for 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione is Cc1cc(C)n(C(=O)CCCCCC(=O)n2nc(C)cc2C)n1.
What is the InChIKey of 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione?
The InChIKey is DHOLBONKEUZRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-10-14(3)20(18-12)16(22)8-6-5-7-9-17(23)21-15(4)11-13(2)19-21/h10-11H,5-9H2,1-4H3.
What are the key properties of 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione?
1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione has a molecular weight of 316.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3,5-dimethylpyrazol-1-yl)heptane-1,7-dione is sourced from PubChem (CID 2148794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).