1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride

C18H25ClN4O — CID 120815129

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)Cc2cnn(-c3ccccc3)c2)CCC1N.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-18(2)13-21(9-8-16(18)19)17(23)10-14-11-20-22(12-14)15-6-4-3-5-7-15;/h3-7,11-12,16H,8-10,13,19H2,1-2H3;1H
InChIKeyORXYJFOETUIQHU-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.42
Rot. Bonds3

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride (PubChem CID 120815129) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride
PubChem CID120815129
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride
SMILESCC1(C)CN(C(=O)Cc2cnn(-c3ccccc3)c2)CCC1N.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-18(2)13-21(9-8-16(18)19)17(23)10-14-11-20-22(12-14)15-6-4-3-5-7-15;/h3-7,11-12,16H,8-10,13,19H2,1-2H3;1H
InChIKeyORXYJFOETUIQHU-UHFFFAOYSA-N
XLogP2.42
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(1-phenylpyrazol-4-yl)acetyl]piperidine-4-carboxylate
CID 31763477
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3,3-dimethyl-1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
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1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 115269778
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 120818431
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1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 51336206
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride (CID 120815129) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride is CC1(C)CN(C(=O)Cc2cnn(-c3ccccc3)c2)CCC1N.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride?
The InChIKey is ORXYJFOETUIQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-18(2)13-21(9-8-16(18)19)17(23)10-14-11-20-22(12-14)15-6-4-3-5-7-15;/h3-7,11-12,16H,8-10,13,19H2,1-2H3;1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120815129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).