(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride

C17H22Cl2N4O — CID 120820060

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)CCC1N.Cl
InChIInChI=1S/C17H21ClN4O.ClH/c1-17(2)11-21(8-7-15(17)19)16(23)14-6-9-22(20-14)13-5-3-4-12(18)10-13;/h3-6,9-10,15H,7-8,11,19H2,1-2H3;1H
InChIKeyPZSKVWUZIVFZHW-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.15
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride (PubChem CID 120820060) has the molecular formula C17H22Cl2N4O and a molecular weight of 369.30 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
PubChem CID120820060
Molecular FormulaC17H22Cl2N4O
Molecular Weight369.30 g/mol
Exact Mass368.12
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)CCC1N.Cl
InChIInChI=1S/C17H21ClN4O.ClH/c1-17(2)11-21(8-7-15(17)19)16(23)14-6-9-22(20-14)13-5-3-4-12(18)10-13;/h3-6,9-10,15H,7-8,11,19H2,1-2H3;1H
InChIKeyPZSKVWUZIVFZHW-UHFFFAOYSA-N
XLogP3.15
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119518136
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 95149478
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 120819968
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 120660118
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 119173755
(3R)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 124576615
6-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-2-phenylpyridazin-3-one
CID 120820095
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-pyridinyl)methanone
CID 120818056
[1-(3-chlorophenyl)pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110901194
[1-(3-chlorophenyl)pyrazol-3-yl]-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]methanone
CID 97247160
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dichlorophenyl)methanone;hydrochloride
CID 120816240
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 120814267

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride (CID 120820060) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride is CC1(C)CN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)CCC1N.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride?
The InChIKey is PZSKVWUZIVFZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O.ClH/c1-17(2)11-21(8-7-15(17)19)16(23)14-6-9-22(20-14)13-5-3-4-12(18)10-13;/h3-6,9-10,15H,7-8,11,19H2,1-2H3;1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride has a molecular weight of 369.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120820060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).