4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride

C13H24Cl2N4O2 — CID 120597000

IUPAC4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCCCC1c1cn[nH]c1.Cl.Cl
InChIInChI=1S/C13H22N4O2.2ClH/c1-19-11(7-14)6-13(18)17-5-3-2-4-12(17)10-8-15-16-9-10;;/h8-9,11-12H,2-7,14H2,1H3,(H,15,16);2*1H
InChIKeyCNBZTINIZMGTAB-UHFFFAOYSA-N
MW339.27 g/mol
LogP1.67
Rot. Bonds5

About 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride

4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 120597000) has the molecular formula C13H24Cl2N4O2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID120597000
Molecular FormulaC13H24Cl2N4O2
Molecular Weight339.27 g/mol
Exact Mass338.13
IUPAC Name4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCCCC1c1cn[nH]c1.Cl.Cl
InChIInChI=1S/C13H22N4O2.2ClH/c1-19-11(7-14)6-13(18)17-5-3-2-4-12(17)10-8-15-16-9-10;;/h8-9,11-12H,2-7,14H2,1H3,(H,15,16);2*1H
InChIKeyCNBZTINIZMGTAB-UHFFFAOYSA-N
XLogP1.67
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 119888402
(3S)-4-amino-1-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-3-methoxybutan-1-one
CID 125120184
4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120592293
4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one
CID 120592294
4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 120592694
2-(1-hydroxycyclohexyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
CID 111538701
4-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxybutan-1-one;hydrochloride
CID 120589943
3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 120613233
N-[3-(2-methylpropanoylamino)propyl]-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 75499708
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
CID 102557167
4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120593188
3-amino-2-methyl-3-phenyl-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 119888376

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride (CID 120597000) is 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride is COC(CN)CC(=O)N1CCCCC1c1cn[nH]c1.Cl.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is CNBZTINIZMGTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2.2ClH/c1-19-11(7-14)6-13(18)17-5-3-2-4-12(17)10-8-15-16-9-10;;/h8-9,11-12H,2-7,14H2,1H3,(H,15,16);2*1H.
What are the key properties of 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 339.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 120597000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).