8-amino-1-(1-methylpyrazol-4-yl)octan-3-one

C12H21N3O — CID 103023487

IUPAC8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
SMILESCn1cc(CCC(=O)CCCCCN)cn1
InChIInChI=1S/C12H21N3O/c1-15-10-11(9-14-15)6-7-12(16)5-3-2-4-8-13/h9-10H,2-8,13H2,1H3
InChIKeyXIQBVMKLAYYWBT-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.44
Rot. Bonds8

About 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one

8-amino-1-(1-methylpyrazol-4-yl)octan-3-one (PubChem CID 103023487) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one.

Molecular Properties

Compound Name8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
PubChem CID103023487
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
SMILESCn1cc(CCC(=O)CCCCCN)cn1
InChIInChI=1S/C12H21N3O/c1-15-10-11(9-14-15)6-7-12(16)5-3-2-4-8-13/h9-10H,2-8,13H2,1H3
InChIKeyXIQBVMKLAYYWBT-UHFFFAOYSA-N
XLogP1.44
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103024124
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
7-(1-methylpyrazol-4-yl)heptan-3-one
CID 103015822
7-amino-N-[(1-methylpyrazol-4-yl)methyl]heptanamide;hydrochloride
CID 119750177
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
1-(4-chlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007258
1-(1-methylpyrazol-4-yl)-5-propoxypentan-3-one
CID 103024051
1-(1-methylpyrazol-4-yl)-5-(propan-2-ylamino)pentan-3-one
CID 103023561
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
CID 103024107
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
1-(1-aminocyclopentyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103023798

Frequently Asked Questions

What is the IUPAC name of 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one?
The IUPAC name of 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one (CID 103023487) is 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one.
What is the SMILES notation for 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one?
The canonical SMILES for 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one is Cn1cc(CCC(=O)CCCCCN)cn1.
What is the InChIKey of 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one?
The InChIKey is XIQBVMKLAYYWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-15-10-11(9-14-15)6-7-12(16)5-3-2-4-8-13/h9-10H,2-8,13H2,1H3.
What are the key properties of 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one?
8-amino-1-(1-methylpyrazol-4-yl)octan-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-(1-methylpyrazol-4-yl)octan-3-one is sourced from PubChem (CID 103023487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).