[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone

C17H21BrN4O — CID 119437734

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
SMILESCC(N)C1CCCCN1C(=O)c1ccn(-c2cccc(Br)c2)n1
InChIInChI=1S/C17H21BrN4O/c1-12(19)16-7-2-3-9-21(16)17(23)15-8-10-22(20-15)14-6-4-5-13(18)11-14/h4-6,8,10-12,16H,2-3,7,9,19H2,1H3
InChIKeySMWYAJOSDYSXCF-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.98
Rot. Bonds3

About [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone

[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone (PubChem CID 119437734) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
PubChem CID119437734
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
SMILESCC(N)C1CCCCN1C(=O)c1ccn(-c2cccc(Br)c2)n1
InChIInChI=1S/C17H21BrN4O/c1-12(19)16-7-2-3-9-21(16)17(23)15-8-10-22(20-15)14-6-4-5-13(18)11-14/h4-6,8,10-12,16H,2-3,7,9,19H2,1H3
InChIKeySMWYAJOSDYSXCF-UHFFFAOYSA-N
XLogP2.98
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-fluorophenyl)pyrazol-3-yl]methanone
CID 124569387
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119634681
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 125135425
[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119436927
[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124689358
[2-(1-aminoethyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone;hydrochloride
CID 119437375
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690820
[2-(1-aminoethyl)piperidin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119435117
[2-(1-aminoethyl)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119435840
[2-(aminomethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone
CID 119467359
[2-(1-aminoethyl)piperidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 119436418
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-1-phenylpyrazole-5-carboxamide
CID 119436037

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone (CID 119437734) is [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone is CC(N)C1CCCCN1C(=O)c1ccn(-c2cccc(Br)c2)n1.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
The InChIKey is SMWYAJOSDYSXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-12(19)16-7-2-3-9-21(16)17(23)15-8-10-22(20-15)14-6-4-5-13(18)11-14/h4-6,8,10-12,16H,2-3,7,9,19H2,1H3.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone has a molecular weight of 377.29 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 119437734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).