2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one

C11H18N2O — CID 61382682

IUPAC2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESCCC(C)N1N=C2CCCCC2C1=O
InChIInChI=1S/C11H18N2O/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12-13/h8-9H,3-7H2,1-2H3
InChIKeyZOKHABONMAFRGF-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.17
Rot. Bonds2

About 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one

2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one (PubChem CID 61382682) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one
PubChem CID61382682
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESCCC(C)N1N=C2CCCCC2C1=O
InChIInChI=1S/C11H18N2O/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12-13/h8-9H,3-7H2,1-2H3
InChIKeyZOKHABONMAFRGF-UHFFFAOYSA-N
XLogP2.17
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382764
2-(3-oxo-4,5,6,7-tetrahydro-3aH-indazol-2-yl)acetic acid
CID 63277329
2-(3-methylbutyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 61414670
2-methyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 20801972
2-butyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 61381918
2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one
CID 63561100
2-(4-bromophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 3745935
2-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 79193703
(3aR)-2-(2,4-dimethylphenyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 98074658
4,5,6,7-tetrahydro-3aH-2,1-benzoxazol-3-one
CID 12665307
1-[(2S)-butan-2-yl]-3-cyclohexylimidazolidine-2,4,5-trione
CID 2058501
1-butan-2-ylaziridin-2-one
CID 23556405

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The IUPAC name of 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one (CID 61382682) is 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The canonical SMILES for 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one is CCC(C)N1N=C2CCCCC2C1=O.
What is the InChIKey of 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The InChIKey is ZOKHABONMAFRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one?
2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one has a molecular weight of 194.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4,5,6,7-tetrahydro-3aH-indazol-3-one is sourced from PubChem (CID 61382682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).