1-(1-methylindazol-3-yl)pent-3-yn-1-one

C13H12N2O — CID 103124096

IUPAC1-(1-methylindazol-3-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C13H12N2O/c1-3-4-9-12(16)13-10-7-5-6-8-11(10)15(2)14-13/h5-8H,9H2,1-2H3
InChIKeyZLLDNTFMKYCEEB-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.17
Rot. Bonds2

About 1-(1-methylindazol-3-yl)pent-3-yn-1-one

1-(1-methylindazol-3-yl)pent-3-yn-1-one (PubChem CID 103124096) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(1-methylindazol-3-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(1-methylindazol-3-yl)pent-3-yn-1-one
PubChem CID103124096
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name1-(1-methylindazol-3-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C13H12N2O/c1-3-4-9-12(16)13-10-7-5-6-8-11(10)15(2)14-13/h5-8H,9H2,1-2H3
InChIKeyZLLDNTFMKYCEEB-UHFFFAOYSA-N
XLogP2.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylindazol-3-yl)hex-4-yn-1-one
CID 103125315
1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione
CID 103119110
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)-2-(4-methylphenyl)ethanone
CID 103123957
1-cyclopropyl-3-(1-methylindazol-3-yl)propane-1,3-dione
CID 103119190
3-cyclopropyl-1-(1-methylindazol-3-yl)propan-1-one
CID 103124770
4-methoxy-1-(1-methylindazol-3-yl)butan-1-one
CID 103125569
5-methoxy-1-(1-methylindazol-3-yl)pentan-1-one
CID 112754729
1-(1-methylindazol-3-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 103125222
N-[2-(1-methylindazol-3-yl)-2-oxoethyl]benzamide
CID 139216501

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindazol-3-yl)pent-3-yn-1-one?
The IUPAC name of 1-(1-methylindazol-3-yl)pent-3-yn-1-one (CID 103124096) is 1-(1-methylindazol-3-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(1-methylindazol-3-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(1-methylindazol-3-yl)pent-3-yn-1-one is CC#CCC(=O)c1nn(C)c2ccccc12.
What is the InChIKey of 1-(1-methylindazol-3-yl)pent-3-yn-1-one?
The InChIKey is ZLLDNTFMKYCEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-3-4-9-12(16)13-10-7-5-6-8-11(10)15(2)14-13/h5-8H,9H2,1-2H3.
What are the key properties of 1-(1-methylindazol-3-yl)pent-3-yn-1-one?
1-(1-methylindazol-3-yl)pent-3-yn-1-one has a molecular weight of 212.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindazol-3-yl)pent-3-yn-1-one is sourced from PubChem (CID 103124096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).