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

C12H16N2O3 — CID 12933225

IUPAC(2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate
SMILESCC(=O)OCc1c2c(nn1C(C)=O)CCCC2
InChIInChI=1S/C12H16N2O3/c1-8(15)14-12(7-17-9(2)16)10-5-3-4-6-11(10)13-14/h3-7H2,1-2H3
InChIKeyUNZSPHVEQIXBJE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.49
Rot. Bonds2

About (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate

(2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate (PubChem CID 12933225) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate.

Molecular Properties

Compound Name(2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate
PubChem CID12933225
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate
SMILESCC(=O)OCc1c2c(nn1C(C)=O)CCCC2
InChIInChI=1S/C12H16N2O3/c1-8(15)14-12(7-17-9(2)16)10-5-3-4-6-11(10)13-14/h3-7H2,1-2H3
InChIKeyUNZSPHVEQIXBJE-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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Related Compounds

(1-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate
CID 12933226
2-(2-aminoethyl)-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 142262289
2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid
CID 84687712
3-(chloromethyl)-2-ethyl-4,5,6,7-tetrahydroindazole
CID 121214384
[2-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]methanamine
CID 105461216
3-amino-3-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)propanoic acid
CID 84676873
ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate
CID 136571184
(4-tert-butylphenyl)methyl 2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylate
CID 14536090
(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15871490
1-(2-benzyl-4,5,6,7-tetrahydroindazol-3-yl)ethyl acetate
CID 12933219
2-ethyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbohydrazide
CID 170590420
1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 1482424

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate?
The IUPAC name of (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate (CID 12933225) is (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate.
What is the SMILES notation for (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate?
The canonical SMILES for (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate is CC(=O)OCc1c2c(nn1C(C)=O)CCCC2.
What is the InChIKey of (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate?
The InChIKey is UNZSPHVEQIXBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(15)14-12(7-17-9(2)16)10-5-3-4-6-11(10)13-14/h3-7H2,1-2H3.
What are the key properties of (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate?
(2-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 (2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate is sourced from PubChem (CID 12933225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).