3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one

C16H21N3O2 — CID 114670810

IUPAC3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
SMILESCOc1cnn(C(C)C)c1C(=O)CCc1cccc(N)c1
InChIInChI=1S/C16H21N3O2/c1-11(2)19-16(15(21-3)10-18-19)14(20)8-7-12-5-4-6-13(17)9-12/h4-6,9-11H,7-8,17H2,1-3H3
InChIKeySLMKRBNFRKAHJK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.87
Rot. Bonds6

About 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one

3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one (PubChem CID 114670810) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
PubChem CID114670810
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
SMILESCOc1cnn(C(C)C)c1C(=O)CCc1cccc(N)c1
InChIInChI=1S/C16H21N3O2/c1-11(2)19-16(15(21-3)10-18-19)14(20)8-7-12-5-4-6-13(17)9-12/h4-6,9-11H,7-8,17H2,1-3H3
InChIKeySLMKRBNFRKAHJK-UHFFFAOYSA-N
XLogP2.87
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-phenoxypropan-1-one
CID 114638776
2-(2,6-dichlorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639636
2-(4-fluorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639086
(2-amino-3-methoxyphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 107469171
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 115805173
3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116603445
3-(3-aminophenyl)-1-(2-propan-2-yloxyphenyl)propan-1-one
CID 116603294
2-(2-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114641023
2-(diethylamino)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-methylpropan-1-one
CID 114641077
(2,3-dimethylphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 115810444
(3-chloro-2-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640325
2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114641410

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one (CID 114670810) is 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one is COc1cnn(C(C)C)c1C(=O)CCc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one?
The InChIKey is SLMKRBNFRKAHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)19-16(15(21-3)10-18-19)14(20)8-7-12-5-4-6-13(17)9-12/h4-6,9-11H,7-8,17H2,1-3H3.
What are the key properties of 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one?
3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one is sourced from PubChem (CID 114670810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).