4-methoxy-1-(1-methylindazol-3-yl)butan-1-one

C13H16N2O2 — CID 103125569

IUPAC4-methoxy-1-(1-methylindazol-3-yl)butan-1-one
SMILESCOCCCC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-15-11-7-4-3-6-10(11)13(14-15)12(16)8-5-9-17-2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyYNIIQTIPTNWGJR-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.18
Rot. Bonds5

About 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one

4-methoxy-1-(1-methylindazol-3-yl)butan-1-one (PubChem CID 103125569) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-(1-methylindazol-3-yl)butan-1-one
PubChem CID103125569
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-methoxy-1-(1-methylindazol-3-yl)butan-1-one
SMILESCOCCCC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-15-11-7-4-3-6-10(11)13(14-15)12(16)8-5-9-17-2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyYNIIQTIPTNWGJR-UHFFFAOYSA-N
XLogP2.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-1-(1-methylindazol-3-yl)pentan-1-one
CID 112754729
N-(3-methoxypropyl)-1-methylindazole-3-carboxamide
CID 166081516
1-(1-methylindazol-3-yl)hexan-1-one
CID 103124222
1-(1-methylindazol-3-yl)-3-phenylpropan-1-one
CID 103123981
4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one
CID 103125342
1-(1-methylindazol-3-yl)hex-4-yn-1-one
CID 103125315
3-cyclopropyl-1-(1-methylindazol-3-yl)propan-1-one
CID 103124770
methyl 3-[(1-methylindazole-3-carbonyl)amino]propanoate
CID 103121172
N-(2-hydroxy-3-methoxypropyl)-1-methylindazole-3-carboxamide
CID 103120182
1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione
CID 103119110
N-(2-bromoethyl)-N-(2-methoxyethyl)-1-methylindazole-3-carboxamide
CID 103122845
1-(1-methylindazol-3-yl)pent-3-yn-1-one
CID 103124096

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one?
The IUPAC name of 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one (CID 103125569) is 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one.
What is the SMILES notation for 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one?
The canonical SMILES for 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one is COCCCC(=O)c1nn(C)c2ccccc12.
What is the InChIKey of 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one?
The InChIKey is YNIIQTIPTNWGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15-11-7-4-3-6-10(11)13(14-15)12(16)8-5-9-17-2/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one?
4-methoxy-1-(1-methylindazol-3-yl)butan-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(1-methylindazol-3-yl)butan-1-one is sourced from PubChem (CID 103125569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).