6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one

C13H20N2O — CID 130466515

IUPAC6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one
SMILESCC(C)Cc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H20N2O/c1-8(2)5-9-12-10(15-14-9)6-13(3,4)7-11(12)16/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyTYIUTBKFKIBAFP-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.76
Rot. Bonds2

About 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one

6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one (PubChem CID 130466515) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one
PubChem CID130466515
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one
SMILESCC(C)Cc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H20N2O/c1-8(2)5-9-12-10(15-14-9)6-13(3,4)7-11(12)16/h8H,5-7H2,1-4H3,(H,14,15)
InChIKeyTYIUTBKFKIBAFP-UHFFFAOYSA-N
XLogP2.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one?
The IUPAC name of 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one (CID 130466515) is 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one?
The canonical SMILES for 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one is CC(C)Cc1n[nH]c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one?
The InChIKey is TYIUTBKFKIBAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-8(2)5-9-12-10(15-14-9)6-13(3,4)7-11(12)16/h8H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one?
6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one has a molecular weight of 220.32 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(2-methylpropyl)-5,7-dihydro-1H-indazol-4-one is sourced from PubChem (CID 130466515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).