7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one

C17H31N3O — CID 116574347

IUPAC7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one
SMILESCCC(CC)n1ccc(CC(=O)C(C)CCCC(C)N)n1
InChIInChI=1S/C17H31N3O/c1-5-16(6-2)20-11-10-15(19-20)12-17(21)13(3)8-7-9-14(4)18/h10-11,13-14,16H,5-9,12,18H2,1-4H3
InChIKeySYRLVGYZKNDFGO-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.51
Rot. Bonds10

About 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one

7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one (PubChem CID 116574347) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one.

Molecular Properties

Compound Name7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one
PubChem CID116574347
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one
SMILESCCC(CC)n1ccc(CC(=O)C(C)CCCC(C)N)n1
InChIInChI=1S/C17H31N3O/c1-5-16(6-2)20-11-10-15(19-20)12-17(21)13(3)8-7-9-14(4)18/h10-11,13-14,16H,5-9,12,18H2,1-4H3
InChIKeySYRLVGYZKNDFGO-UHFFFAOYSA-N
XLogP3.51
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559
2-methyl-4-(1-pentan-3-ylpyrazol-3-yl)butanoic acid
CID 81008710
4-amino-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-one
CID 116609163
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
6-amino-1-(1-propan-2-ylpyrazol-3-yl)heptan-2-one
CID 116610103
3-amino-3-ethyl-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 116592810
(2S)-2-amino-3-(1-pentan-3-ylpyrazol-3-yl)propanoic acid
CID 106702706
1-(1-pentan-3-ylpyrazol-3-yl)decan-2-one
CID 114976149
1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one
CID 114976201
3-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 116590478
1-(dimethylamino)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 79078114
1-(1-pentan-3-ylpyrazol-3-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558310

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one?
The IUPAC name of 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one (CID 116574347) is 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one.
What is the SMILES notation for 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one?
The canonical SMILES for 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one is CCC(CC)n1ccc(CC(=O)C(C)CCCC(C)N)n1.
What is the InChIKey of 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one?
The InChIKey is SYRLVGYZKNDFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-5-16(6-2)20-11-10-15(19-20)12-17(21)13(3)8-7-9-14(4)18/h10-11,13-14,16H,5-9,12,18H2,1-4H3.
What are the key properties of 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one?
7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one has a molecular weight of 293.45 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one is sourced from PubChem (CID 116574347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).