3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one

C14H17N3O — CID 116606953

IUPAC3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C14H17N3O/c1-3-6-11(15)14(18)9-12-10-7-4-5-8-13(10)17(2)16-12/h3-5,7-8,11H,1,6,9,15H2,2H3
InChIKeyXIBVLSBLTFRAMW-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.59
Rot. Bonds5

About 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one

3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one (PubChem CID 116606953) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one.

Molecular Properties

Compound Name3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one
PubChem CID116606953
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1nn(C)c2ccccc12
InChIInChI=1S/C14H17N3O/c1-3-6-11(15)14(18)9-12-10-7-4-5-8-13(10)17(2)16-12/h3-5,7-8,11H,1,6,9,15H2,2H3
InChIKeyXIBVLSBLTFRAMW-UHFFFAOYSA-N
XLogP1.59
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylindazol-3-yl)acetamide
CID 67465474
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CID 116601574
3-(aminomethyl)-1-(1-methylindazol-3-yl)hexan-2-one
CID 116574544
1-(1-methylindazol-3-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589787
3-ethoxy-4-methyl-1-(1-methylindazol-3-yl)pentan-2-one
CID 116708638
3-ethoxy-1-(1-methylindazol-3-yl)hexan-2-one
CID 116707739
(2R)-2-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122107924
4-methyl-1-(1-methylindazol-3-yl)hexan-2-one
CID 115778384
2-[methyl-[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122107519
3-methyl-2-[[2-(1-methylindazol-3-yl)acetyl]amino]butanoic acid
CID 122107082
1-(1-aminocyclopentyl)-2-(1-methylindazol-3-yl)ethanone
CID 116558804
3,3-dimethyl-2-[(1-methylindazol-3-yl)methyl]butanoic acid
CID 83137512

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one?
The IUPAC name of 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one (CID 116606953) is 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one.
What is the SMILES notation for 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one?
The canonical SMILES for 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one is C=CCC(N)C(=O)Cc1nn(C)c2ccccc12.
What is the InChIKey of 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one?
The InChIKey is XIBVLSBLTFRAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-3-6-11(15)14(18)9-12-10-7-4-5-8-13(10)17(2)16-12/h3-5,7-8,11H,1,6,9,15H2,2H3.
What are the key properties of 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one?
3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one has a molecular weight of 243.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1-methylindazol-3-yl)hex-5-en-2-one is sourced from PubChem (CID 116606953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).