3-(1-methylindazole-3-carbonyl)pentane-2,4-dione

C14H14N2O3 — CID 103119426

IUPAC3-(1-methylindazole-3-carbonyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C14H14N2O3/c1-8(17)12(9(2)18)14(19)13-10-6-4-5-7-11(10)16(3)15-13/h4-7,12H,1-3H3
InChIKeyLMBGHLQZCJMCOH-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.55
Rot. Bonds4

About 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione

3-(1-methylindazole-3-carbonyl)pentane-2,4-dione (PubChem CID 103119426) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(1-methylindazole-3-carbonyl)pentane-2,4-dione
PubChem CID103119426
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-(1-methylindazole-3-carbonyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C14H14N2O3/c1-8(17)12(9(2)18)14(19)13-10-6-4-5-7-11(10)16(3)15-13/h4-7,12H,1-3H3
InChIKeyLMBGHLQZCJMCOH-UHFFFAOYSA-N
XLogP1.55
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-methylindazol-3-yl)pentan-1-one
CID 107891232
3-methyl-2-(1-methylindazole-3-carbonyl)butanenitrile
CID 103118535
1-(furan-2-yl)-2-methyl-3-(1-methylindazol-3-yl)propane-1,3-dione
CID 103119304
4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one
CID 103125342
(1-methylindazol-3-yl)-pyrrolidin-1-ylmethanone
CID 110848618
1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione
CID 103119110
N-(2-chloropropyl)-1-methylindazole-3-carboxamide
CID 103122559
N,1-dimethyl-N-phenylindazole-3-carboxamide
CID 110856917
cyclobutyl-(1-methylindazol-3-yl)methanone
CID 103125487
(2-fluorophenyl)-(1-methylindazol-3-yl)methanone
CID 103124147
2-[(1-methylindazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 103116549
3-[(1-methylindazole-3-carbonyl)amino]butanoic acid
CID 103116476

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione?
The IUPAC name of 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione (CID 103119426) is 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione.
What is the SMILES notation for 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione?
The canonical SMILES for 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione is CC(=O)C(C(C)=O)C(=O)c1nn(C)c2ccccc12.
What is the InChIKey of 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione?
The InChIKey is LMBGHLQZCJMCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8(17)12(9(2)18)14(19)13-10-6-4-5-7-11(10)16(3)15-13/h4-7,12H,1-3H3.
What are the key properties of 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione?
3-(1-methylindazole-3-carbonyl)pentane-2,4-dione has a molecular weight of 258.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindazole-3-carbonyl)pentane-2,4-dione is sourced from PubChem (CID 103119426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).