2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

C11H18N2O — CID 66020676

IUPAC2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCC(C)n1[nH]c2c(c1=O)CCCC2
InChIInChI=1S/C11H18N2O/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12-13/h8,12H,3-7H2,1-2H3
InChIKeyHESNIGPXPHXQQW-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.03
Rot. Bonds2

About 2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 66020676) 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-1H-indazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID66020676
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCC(C)n1[nH]c2c(c1=O)CCCC2
InChIInChI=1S/C11H18N2O/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12-13/h8,12H,3-7H2,1-2H3
InChIKeyHESNIGPXPHXQQW-UHFFFAOYSA-N
XLogP2.03
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 66020676) is 2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one is CCC(C)n1[nH]c2c(c1=O)CCCC2.
What is the InChIKey of 2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is HESNIGPXPHXQQW-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/h8,12H,3-7H2,1-2H3.
What are the key properties of 2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
2-butan-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 194.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 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-1H-indazol-3-one is sourced from PubChem (CID 66020676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).