[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone

C17H21BrN4O — CID 124687244

IUPAC[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)C1
InChIInChI=1S/C17H21BrN4O/c1-19-11-13-4-3-8-21(12-13)17(23)16-7-9-22(20-16)15-6-2-5-14(18)10-15/h2,5-7,9-10,13,19H,3-4,8,11-12H2,1H3/t13-/m0/s1
InChIKeySCYXNYFMULZXRV-ZDUSSCGKSA-N
MW377.29 g/mol
LogP2.71
Rot. Bonds4

About [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone

[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 124687244) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID124687244
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)C1
InChIInChI=1S/C17H21BrN4O/c1-19-11-13-4-3-8-21(12-13)17(23)16-7-9-22(20-16)15-6-2-5-14(18)10-15/h2,5-7,9-10,13,19H,3-4,8,11-12H2,1H3/t13-/m0/s1
InChIKeySCYXNYFMULZXRV-ZDUSSCGKSA-N
XLogP2.71
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-fluorophenyl)pyrazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395031
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 125135425
[1-(3-chlorophenyl)pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110901194
2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178739
[(3R)-3-anilinopyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 99805344
[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119418755
[3-(methylamino)piperidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 119493699
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119634681
[1-(3-chlorophenyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124684827
(3-imidazol-1-ylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 122147578
[1-(3-fluorophenyl)pyrazol-3-yl]-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124687400
2-(3-bromophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397803

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone (CID 124687244) is [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone is CNC[C@@H]1CCCN(C(=O)c2ccn(-c3cccc(Br)c3)n2)C1.
What is the InChIKey of [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is SCYXNYFMULZXRV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-19-11-13-4-3-8-21(12-13)17(23)16-7-9-22(20-16)15-6-2-5-14(18)10-15/h2,5-7,9-10,13,19H,3-4,8,11-12H2,1H3/t13-/m0/s1.
What are the key properties of [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 377.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 124687244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).