1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone

C17H30N4O — CID 119468227

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCCCC1CN
InChIInChI=1S/C17H30N4O/c1-12(2)11-21-14(4)16(13(3)19-21)9-17(22)20-8-6-5-7-15(20)10-18/h12,15H,5-11,18H2,1-4H3
InChIKeyFZXPCYFICZWCKE-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.04
Rot. Bonds5

About 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone

1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone (PubChem CID 119468227) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
PubChem CID119468227
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCCCC1CN
InChIInChI=1S/C17H30N4O/c1-12(2)11-21-14(4)16(13(3)19-21)9-17(22)20-8-6-5-7-15(20)10-18/h12,15H,5-11,18H2,1-4H3
InChIKeyFZXPCYFICZWCKE-UHFFFAOYSA-N
XLogP2.04
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one;hydrochloride
CID 119633381
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 120949721
(2R)-N-cyclopropyl-1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 51936536
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 55416025
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119650956
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119472076
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 134061745
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472075
1-[2-(aminomethyl)piperidin-1-yl]-2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
CID 119469723
2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
CID 154840516
1-[(1S,8S)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-9-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 126811315

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone (CID 119468227) is 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone is Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The InChIKey is FZXPCYFICZWCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-12(2)11-21-14(4)16(13(3)19-21)9-17(22)20-8-6-5-7-15(20)10-18/h12,15H,5-11,18H2,1-4H3.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone?
1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone has a molecular weight of 306.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 119468227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).