4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one

C14H16N2O — CID 103125342

IUPAC4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C14H16N2O/c1-10(2)8-9-13(17)14-11-6-4-5-7-12(11)16(3)15-14/h4-7H,1,8-9H2,2-3H3
InChIKeyCTTAHBKGIJYGOW-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.11
Rot. Bonds4

About 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one

4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one (PubChem CID 103125342) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one
PubChem CID103125342
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1nn(C)c2ccccc12
InChIInChI=1S/C14H16N2O/c1-10(2)8-9-13(17)14-11-6-4-5-7-12(11)16(3)15-14/h4-7H,1,8-9H2,2-3H3
InChIKeyCTTAHBKGIJYGOW-UHFFFAOYSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylindazol-3-yl)hexan-1-one
CID 103124222
1-(1-methylindazol-3-yl)-3-phenylpropan-1-one
CID 103123981
4-methoxy-1-(1-methylindazol-3-yl)butan-1-one
CID 103125569
3-cyclopropyl-1-(1-methylindazol-3-yl)propan-1-one
CID 103124770
1-(1-methylindazol-3-yl)hex-4-yn-1-one
CID 103125315
5-methoxy-1-(1-methylindazol-3-yl)pentan-1-one
CID 112754729
1-(1-methylindazol-3-yl)-3-phenylpropane-1,3-dione
CID 103119110
1-(1-methylindazol-3-yl)pent-3-yn-1-one
CID 103124096
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-(1-methylindazole-3-carbonyl)pentane-2,4-dione
CID 103119426
1-(1-methylindazol-3-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 103125222

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one?
The IUPAC name of 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one (CID 103125342) is 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one is C=C(C)CCC(=O)c1nn(C)c2ccccc12.
What is the InChIKey of 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one?
The InChIKey is CTTAHBKGIJYGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10(2)8-9-13(17)14-11-6-4-5-7-12(11)16(3)15-14/h4-7H,1,8-9H2,2-3H3.
What are the key properties of 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one?
4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one has a molecular weight of 228.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methylindazol-3-yl)pent-4-en-1-one is sourced from PubChem (CID 103125342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).