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

C13H22BrClN4O — CID 119423630

IUPAC[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCC(C)c1[nH]nc(C(=O)N2CCC(CN)CC2)c1Br.Cl
InChIInChI=1S/C13H21BrN4O.ClH/c1-8(2)11-10(14)12(17-16-11)13(19)18-5-3-9(7-15)4-6-18;/h8-9H,3-7,15H2,1-2H3,(H,16,17);1H
InChIKeyJJQMSHVMTDOXOF-UHFFFAOYSA-N
MW365.70 g/mol
LogP2.53
Rot. Bonds3

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

[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride (PubChem CID 119423630) has the molecular formula C13H22BrClN4O and a molecular weight of 365.70 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
PubChem CID119423630
Molecular FormulaC13H22BrClN4O
Molecular Weight365.70 g/mol
Exact Mass364.07
IUPAC Name[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCC(C)c1[nH]nc(C(=O)N2CCC(CN)CC2)c1Br.Cl
InChIInChI=1S/C13H21BrN4O.ClH/c1-8(2)11-10(14)12(17-16-11)13(19)18-5-3-9(7-15)4-6-18;/h8-9H,3-7,15H2,1-2H3,(H,16,17);1H
InChIKeyJJQMSHVMTDOXOF-UHFFFAOYSA-N
XLogP2.53
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119595333
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 120804781
1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-pentylpiperidine-4-carboxamide
CID 56567520
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 56559800
2-[1-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]acetamide
CID 47374378
1-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 56560382
(4-amino-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 62075582
4-bromo-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564835
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 56567572
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
1-[4-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 56567212
(4-amino-5-propan-2-yl-1H-pyrazol-3-yl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82012290

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride (CID 119423630) is [4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride is CC(C)c1[nH]nc(C(=O)N2CCC(CN)CC2)c1Br.Cl.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride?
The InChIKey is JJQMSHVMTDOXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O.ClH/c1-8(2)11-10(14)12(17-16-11)13(19)18-5-3-9(7-15)4-6-18;/h8-9H,3-7,15H2,1-2H3,(H,16,17);1H.
What are the key properties of [4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride?
[4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride has a molecular weight of 365.70 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)piperidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119423630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).