2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one

C15H26N4O — CID 79584553

IUPAC2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
SMILESCc1c(CC(CN)C(=O)N2CCCCCC2)cnn1C
InChIInChI=1S/C15H26N4O/c1-12-14(11-17-18(12)2)9-13(10-16)15(20)19-7-5-3-4-6-8-19/h11,13H,3-10,16H2,1-2H3
InChIKeyMXILAJJILXXYSS-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.25
Rot. Bonds4

About 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one

2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one (PubChem CID 79584553) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
PubChem CID79584553
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
SMILESCc1c(CC(CN)C(=O)N2CCCCCC2)cnn1C
InChIInChI=1S/C15H26N4O/c1-12-14(11-17-18(12)2)9-13(10-16)15(20)19-7-5-3-4-6-8-19/h11,13H,3-10,16H2,1-2H3
InChIKeyMXILAJJILXXYSS-UHFFFAOYSA-N
XLogP1.25
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-3-(1,5-dimethylpyrazol-4-yl)propanoate
CID 79583522
2-(aminomethyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-1-piperidin-1-ylpropan-1-one
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2-(aminomethyl)-3-(2,5-dimethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
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2-(azepan-1-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-oxoacetamide
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2-(aminomethyl)-1-piperidin-1-yl-3-(3-propan-2-ylimidazol-4-yl)propan-1-one
CID 66131489
2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 106531741
2-(aminomethyl)-3-(2-methylpyrazol-3-yl)-1-morpholin-4-ylpropan-1-one
CID 114553858
1-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106037474
2-(aminomethyl)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62081543
1-[4-(1,5-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 47136455
2-(aminomethyl)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylpropan-1-one
CID 62081726
2-(aminomethyl)-5-methyl-4-propan-2-yl-1-pyrrolidin-1-ylhexan-1-one
CID 114281945

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one (CID 79584553) is 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one is Cc1c(CC(CN)C(=O)N2CCCCCC2)cnn1C.
What is the InChIKey of 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
The InChIKey is MXILAJJILXXYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-12-14(11-17-18(12)2)9-13(10-16)15(20)19-7-5-3-4-6-8-19/h11,13H,3-10,16H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one has a molecular weight of 278.40 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(azepan-1-yl)-3-(1,5-dimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 79584553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).