5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one

C14H25N3O — CID 116582922

IUPAC5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1cnn(C)c1
InChIInChI=1S/C14H25N3O/c1-3-4-12(7-8-15)5-6-14(18)9-13-10-16-17(2)11-13/h10-12H,3-9,15H2,1-2H3
InChIKeyMMEJGFNPQZKLBP-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.08
Rot. Bonds9

About 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one

5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one (PubChem CID 116582922) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one
PubChem CID116582922
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1cnn(C)c1
InChIInChI=1S/C14H25N3O/c1-3-4-12(7-8-15)5-6-14(18)9-13-10-16-17(2)11-13/h10-12H,3-9,15H2,1-2H3
InChIKeyMMEJGFNPQZKLBP-UHFFFAOYSA-N
XLogP2.08
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
CID 116582921
2-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 62505722
5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
CID 116582892
4-amino-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116555966
1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one
CID 65130546
N,N-di(butan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 86795405
1-(tert-butylamino)-3-(1-methylpyrazol-4-yl)propan-2-one
CID 116588939
1-(4-chlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007258
7-(2-aminoethyl)-2-methyldecan-4-one
CID 116582797
4-amino-2-methyl-1-(1-methylpyrazol-4-yl)butan-1-one
CID 116594802
1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)butan-2-one
CID 114965269
4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one
CID 116614716

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one?
The IUPAC name of 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one (CID 116582922) is 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one is CCCC(CCN)CCC(=O)Cc1cnn(C)c1.
What is the InChIKey of 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one?
The InChIKey is MMEJGFNPQZKLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-3-4-12(7-8-15)5-6-14(18)9-13-10-16-17(2)11-13/h10-12H,3-9,15H2,1-2H3.
What are the key properties of 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one?
5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one has a molecular weight of 251.37 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one is sourced from PubChem (CID 116582922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).