1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one

C19H21N3O3 — CID 112527192

IUPAC1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(CC(C)C(=O)n2ncc3cc(N)ccc32)cc1OC
InChIInChI=1S/C19H21N3O3/c1-12(8-13-4-7-17(24-2)18(9-13)25-3)19(23)22-16-6-5-15(20)10-14(16)11-21-22/h4-7,9-12H,8,20H2,1-3H3
InChIKeyWLTOJKJQHIMPPM-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.15
Rot. Bonds5

About 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one

1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one (PubChem CID 112527192) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
PubChem CID112527192
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(CC(C)C(=O)n2ncc3cc(N)ccc32)cc1OC
InChIInChI=1S/C19H21N3O3/c1-12(8-13-4-7-17(24-2)18(9-13)25-3)19(23)22-16-6-5-15(20)10-14(16)11-21-22/h4-7,9-12H,8,20H2,1-3H3
InChIKeyWLTOJKJQHIMPPM-UHFFFAOYSA-N
XLogP3.15
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112527953
1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112529891
1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112528434
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608
7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one
CID 112522708
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
3-(3,4-dimethoxyphenyl)-N-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanamide
CID 112527531
2-(4-aminophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanoic acid
CID 83952018
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
CID 66289003
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905

Frequently Asked Questions

What is the IUPAC name of 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one (CID 112527192) is 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one is COc1ccc(CC(C)C(=O)n2ncc3cc(N)ccc32)cc1OC.
What is the InChIKey of 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The InChIKey is WLTOJKJQHIMPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12(8-13-4-7-17(24-2)18(9-13)25-3)19(23)22-16-6-5-15(20)10-14(16)11-21-22/h4-7,9-12H,8,20H2,1-3H3.
What are the key properties of 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one has a molecular weight of 339.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 112527192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).