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

C17H22BrClN4O — CID 120818431

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2cnn(-c3ccc(Br)cc3)c2)CCC1N.Cl
InChIInChI=1S/C17H21BrN4O.ClH/c1-17(2)11-21(8-7-15(17)19)16(23)12-9-20-22(10-12)14-5-3-13(18)4-6-14;/h3-6,9-10,15H,7-8,11,19H2,1-2H3;1H
InChIKeyDLBGSWUZDJJLSP-UHFFFAOYSA-N
MW413.75 g/mol
LogP3.26
Rot. Bonds2

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

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride (PubChem CID 120818431) has the molecular formula C17H22BrClN4O and a molecular weight of 413.75 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
PubChem CID120818431
Molecular FormulaC17H22BrClN4O
Molecular Weight413.75 g/mol
Exact Mass412.07
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCC1(C)CN(C(=O)c2cnn(-c3ccc(Br)cc3)c2)CCC1N.Cl
InChIInChI=1S/C17H21BrN4O.ClH/c1-17(2)11-21(8-7-15(17)19)16(23)12-9-20-22(10-12)14-5-3-13(18)4-6-14;/h3-6,9-10,15H,7-8,11,19H2,1-2H3;1H
InChIKeyDLBGSWUZDJJLSP-UHFFFAOYSA-N
XLogP3.26
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.75
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120816214
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-pyrazol-1-ylphenyl)methanone;hydrochloride
CID 120820264
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
CID 120817759
1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258108
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-bromo-2-pyridinyl)methanone
CID 120816364
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120815859
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 120815129
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656
[4-[1-(4-bromophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55774534
[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417965
(4-aminopiperidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 28742248

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride (CID 120818431) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride is CC1(C)CN(C(=O)c2cnn(-c3ccc(Br)cc3)c2)CCC1N.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride?
The InChIKey is DLBGSWUZDJJLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O.ClH/c1-17(2)11-21(8-7-15(17)19)16(23)12-9-20-22(10-12)14-5-3-13(18)4-6-14;/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-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride has a molecular weight of 413.75 g/mol, XLogP of 3.26, 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-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120818431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).