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

C9H14N2O — CID 105433128

IUPAC1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one
SMILESCCn1[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C9H14N2O/c1-2-11-8-6-4-3-5-7(8)9(12)10-11/h2-6H2,1H3,(H,10,12)
InChIKeyTVKGYQCDJSSAMN-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.08
Rot. Bonds1

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

1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one (PubChem CID 105433128) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one.

Molecular Properties

Compound Name1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one
PubChem CID105433128
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one
SMILESCCn1[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C9H14N2O/c1-2-11-8-6-4-3-5-7(8)9(12)10-11/h2-6H2,1H3,(H,10,12)
InChIKeyTVKGYQCDJSSAMN-UHFFFAOYSA-N
XLogP1.08
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one?
The IUPAC name of 1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one (CID 105433128) is 1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one.
What is the SMILES notation for 1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one?
The canonical SMILES for 1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one is CCn1[nH]c(=O)c2c1CCCC2.
What is the InChIKey of 1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one?
The InChIKey is TVKGYQCDJSSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-11-8-6-4-3-5-7(8)9(12)10-11/h2-6H2,1H3,(H,10,12).
What are the key properties of 1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one?
1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one is sourced from PubChem (CID 105433128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).