2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one

C11H14N2O — CID 71373792

IUPAC2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)n1ncc2c1CCCC2
InChIInChI=1S/C11H14N2O/c1-8(2)11(14)13-10-6-4-3-5-9(10)7-12-13/h7H,1,3-6H2,2H3
InChIKeyFSOAVFYHNNPCGT-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.98
Rot. Bonds1

About 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one

2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one (PubChem CID 71373792) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one
PubChem CID71373792
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)n1ncc2c1CCCC2
InChIInChI=1S/C11H14N2O/c1-8(2)11(14)13-10-6-4-3-5-9(10)7-12-13/h7H,1,3-6H2,2H3
InChIKeyFSOAVFYHNNPCGT-UHFFFAOYSA-N
XLogP1.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one (CID 71373792) is 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one is C=C(C)C(=O)n1ncc2c1CCCC2.
What is the InChIKey of 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one?
The InChIKey is FSOAVFYHNNPCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8(2)11(14)13-10-6-4-3-5-9(10)7-12-13/h7H,1,3-6H2,2H3.
What are the key properties of 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one?
2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one has a molecular weight of 190.25 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4,5,6,7-tetrahydroindazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 71373792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).