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

C17H21BrN4O — CID 125135425

IUPAC[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)C1
InChIInChI=1S/C17H21BrN4O/c1-12(19)13-4-3-8-21(11-13)17(23)16-7-9-22(20-16)15-6-2-5-14(18)10-15/h2,5-7,9-10,12-13H,3-4,8,11,19H2,1H3/t12-,13-/m1/s1
InChIKeyMOYFLEUMNBMJNY-CHWSQXEVSA-N
MW377.29 g/mol
LogP2.83
Rot. Bonds3

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

[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone (PubChem CID 125135425) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
PubChem CID125135425
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
SMILESC[C@@H](N)[C@@H]1CCCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)C1
InChIInChI=1S/C17H21BrN4O/c1-12(19)13-4-3-8-21(11-13)17(23)16-7-9-22(20-16)15-6-2-5-14(18)10-15/h2,5-7,9-10,12-13H,3-4,8,11,19H2,1H3/t12-,13-/m1/s1
InChIKeyMOYFLEUMNBMJNY-CHWSQXEVSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone with MolForge

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Related Compounds

[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124687244
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 119437734
[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 99805344
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119518136
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119634681
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 124689004
[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119418755
[3-(1-aminoethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 119594665
[1-(3-fluorophenyl)pyrazol-3-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023506
2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178739
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone (CID 125135425) is [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone is C[C@@H](N)[C@@H]1CCCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)C1.
What is the InChIKey of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
The InChIKey is MOYFLEUMNBMJNY-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-12(19)13-4-3-8-21(11-13)17(23)16-7-9-22(20-16)15-6-2-5-14(18)10-15/h2,5-7,9-10,12-13H,3-4,8,11,19H2,1H3/t12-,13-/m1/s1.
What are the key properties of [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone?
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone has a molecular weight of 377.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 125135425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).