(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone

C18H23BrN4O — CID 120817759

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(N)C(C)(C)C2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN4O/c1-12-15(10-21-23(12)14-6-4-13(19)5-7-14)17(24)22-9-8-16(20)18(2,3)11-22/h4-7,10,16H,8-9,11,20H2,1-3H3
InChIKeyBHCTUYBOEPELNZ-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.14
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone (PubChem CID 120817759) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
PubChem CID120817759
Molecular FormulaC18H23BrN4O
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
SMILESCc1c(C(=O)N2CCC(N)C(C)(C)C2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN4O/c1-12-15(10-21-23(12)14-6-4-13(19)5-7-14)17(24)22-9-8-16(20)18(2,3)11-22/h4-7,10,16H,8-9,11,20H2,1-3H3
InChIKeyBHCTUYBOEPELNZ-UHFFFAOYSA-N
XLogP3.14
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 120816830
(4-amino-3,3-dimethylpiperidin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 114267680
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 120818431
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 120816495
(3S)-1-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119113662
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-bromo-2-pyridinyl)methanone
CID 120816364
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 120820413
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-methyl-3-pyridinyl)methanone
CID 120819643
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 120814267
N-(4-aminocyclohexyl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide
CID 119476425
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 120817858

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone (CID 120817759) is (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone is Cc1c(C(=O)N2CCC(N)C(C)(C)C2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone?
The InChIKey is BHCTUYBOEPELNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-12-15(10-21-23(12)14-6-4-13(19)5-7-14)17(24)22-9-8-16(20)18(2,3)11-22/h4-7,10,16H,8-9,11,20H2,1-3H3.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone?
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone has a molecular weight of 391.31 g/mol, XLogP of 3.14, 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)-5-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 120817759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).