3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

C13H20N2O — CID 660850

IUPAC3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCCCCc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H20N2O/c1-4-5-6-9-12-10(15-14-9)7-13(2,3)8-11(12)16/h4-8H2,1-3H3,(H,14,15)
InChIKeyIGTHKFCZGHNVHS-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.91
Rot. Bonds3

About 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (PubChem CID 660850) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.

Molecular Properties

Compound Name3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
PubChem CID660850
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCCCCc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H20N2O/c1-4-5-6-9-12-10(15-14-9)7-13(2,3)8-11(12)16/h4-8H2,1-3H3,(H,14,15)
InChIKeyIGTHKFCZGHNVHS-UHFFFAOYSA-N
XLogP2.91
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The IUPAC name of 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (CID 660850) is 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.
What is the SMILES notation for 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The canonical SMILES for 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is CCCCc1n[nH]c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The InChIKey is IGTHKFCZGHNVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-5-6-9-12-10(15-14-9)7-13(2,3)8-11(12)16/h4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one has a molecular weight of 220.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is sourced from PubChem (CID 660850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).