[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride

C14H24BrClN4O — CID 119595333

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCC(C)c1[nH]nc(C(=O)N2CCCC(C(C)N)C2)c1Br.Cl
InChIInChI=1S/C14H23BrN4O.ClH/c1-8(2)12-11(15)13(18-17-12)14(20)19-6-4-5-10(7-19)9(3)16;/h8-10H,4-7,16H2,1-3H3,(H,17,18);1H
InChIKeyVUPOBYZTJWYJGV-UHFFFAOYSA-N
MW379.73 g/mol
LogP2.92
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride (PubChem CID 119595333) has the molecular formula C14H24BrClN4O and a molecular weight of 379.73 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
PubChem CID119595333
Molecular FormulaC14H24BrClN4O
Molecular Weight379.73 g/mol
Exact Mass378.08
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCC(C)c1[nH]nc(C(=O)N2CCCC(C(C)N)C2)c1Br.Cl
InChIInChI=1S/C14H23BrN4O.ClH/c1-8(2)12-11(15)13(18-17-12)14(20)19-6-4-5-10(7-19)9(3)16;/h8-10H,4-7,16H2,1-3H3,(H,17,18);1H
InChIKeyVUPOBYZTJWYJGV-UHFFFAOYSA-N
XLogP2.92
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(5-bromo-1H-indazol-3-yl)methanone;hydrochloride
CID 119595202
[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119423630
(4-amino-5-propan-2-yl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 62076034
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone;hydrochloride
CID 119592986
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 56582638
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 56559800
(4-amino-5-propan-2-yl-1H-pyrazol-3-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112623797
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 56567572
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 125135480
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
[3-(1-aminoethyl)piperidin-1-yl]-[4-hydroxy-1-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119596854
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 120804781

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride (CID 119595333) is [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride is CC(C)c1[nH]nc(C(=O)N2CCCC(C(C)N)C2)c1Br.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride?
The InChIKey is VUPOBYZTJWYJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O.ClH/c1-8(2)12-11(15)13(18-17-12)14(20)19-6-4-5-10(7-19)9(3)16;/h8-10H,4-7,16H2,1-3H3,(H,17,18);1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride has a molecular weight of 379.73 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119595333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).