(1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate

C12H16N2O3 — CID 12933226

IUPAC(1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate
SMILESCC(=O)OCc1nn(C(C)=O)c2c1CCCC2
InChIInChI=1S/C12H16N2O3/c1-8(15)14-12-6-4-3-5-10(12)11(13-14)7-17-9(2)16/h3-7H2,1-2H3
InChIKeyIBULGFROAHXRIN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.49
Rot. Bonds2

About (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate

(1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate (PubChem CID 12933226) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate.

Molecular Properties

Compound Name(1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate
PubChem CID12933226
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate
SMILESCC(=O)OCc1nn(C(C)=O)c2c1CCCC2
InChIInChI=1S/C12H16N2O3/c1-8(15)14-12-6-4-3-5-10(12)11(13-14)7-17-9(2)16/h3-7H2,1-2H3
InChIKeyIBULGFROAHXRIN-UHFFFAOYSA-N
XLogP1.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate?
The IUPAC name of (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate (CID 12933226) is (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate.
What is the SMILES notation for (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate?
The canonical SMILES for (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate is CC(=O)OCc1nn(C(C)=O)c2c1CCCC2.
What is the InChIKey of (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate?
The InChIKey is IBULGFROAHXRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(15)14-12-6-4-3-5-10(12)11(13-14)7-17-9(2)16/h3-7H2,1-2H3.
What are the key properties of (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate?
(1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate has a molecular weight of 236.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate is sourced from PubChem (CID 12933226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).