[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone

C13H22N4O — CID 116639984

IUPAC[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCCCC2CN)n(C)n1
InChIInChI=1S/C13H22N4O/c1-10-8-12(16(2)15-10)13(18)17-7-5-3-4-6-11(17)9-14/h8,11H,3-7,9,14H2,1-2H3
InChIKeyALYKTTQZBDNMHP-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.07
Rot. Bonds2

About [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone

[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone (PubChem CID 116639984) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
PubChem CID116639984
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCCCC2CN)n(C)n1
InChIInChI=1S/C13H22N4O/c1-10-8-12(16(2)15-10)13(18)17-7-5-3-4-6-11(17)9-14/h8,11H,3-7,9,14H2,1-2H3
InChIKeyALYKTTQZBDNMHP-UHFFFAOYSA-N
XLogP1.07
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-2-carbothioamide
CID 66126482
(2,5-dimethylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95578829
[(2S)-2-(aminomethyl)piperidin-1-yl]-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
CID 124573456
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone;hydrochloride
CID 119632620
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
(2-ethyl-5-methylpyrazol-3-yl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 66122618
[2-(aminomethyl)piperidin-1-yl]-(5-methylfuro[3,2-b]pyridin-2-yl)methanone;dihydrochloride
CID 119469805
(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 78996840
[2-(aminomethyl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone;hydrochloride
CID 119467051
[2-(aminomethyl)azepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 116639926
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 119634488
3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 66126978

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone (CID 116639984) is [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCCCCC2CN)n(C)n1.
What is the InChIKey of [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is ALYKTTQZBDNMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-8-12(16(2)15-10)13(18)17-7-5-3-4-6-11(17)9-14/h8,11H,3-7,9,14H2,1-2H3.
What are the key properties of [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 250.35 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 116639984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).