[2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone

C11H18N4O — CID 116639948

IUPAC[2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESNCC1CCCCCN1C(=O)c1cn[nH]c1
InChIInChI=1S/C11H18N4O/c12-6-10-4-2-1-3-5-15(10)11(16)9-7-13-14-8-9/h7-8,10H,1-6,12H2,(H,13,14)
InChIKeyBUPIKAFXPYKPSP-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.75
Rot. Bonds2

About [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone

[2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 116639948) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID116639948
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name[2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESNCC1CCCCCN1C(=O)c1cn[nH]c1
InChIInChI=1S/C11H18N4O/c12-6-10-4-2-1-3-5-15(10)11(16)9-7-13-14-8-9/h7-8,10H,1-6,12H2,(H,13,14)
InChIKeyBUPIKAFXPYKPSP-UHFFFAOYSA-N
XLogP0.75
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63395147
1-(1H-pyrazole-4-carbonyl)piperidine-2-carboxylic acid
CID 43565596
[2-(aminomethyl)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104671337
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310
[2-(aminomethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 115736898
1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43565591
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119467995
(4-chloropiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63390634
[2-(aminomethyl)azepan-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 116639899
[2-(aminomethyl)piperidin-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 62957995
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone (CID 116639948) is [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone is NCC1CCCCCN1C(=O)c1cn[nH]c1.
What is the InChIKey of [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is BUPIKAFXPYKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c12-6-10-4-2-1-3-5-15(10)11(16)9-7-13-14-8-9/h7-8,10H,1-6,12H2,(H,13,14).
What are the key properties of [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone?
[2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 222.29 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 116639948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).