[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone

C17H20BrN3O — CID 45147653

IUPAC[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(Cn3cc(Br)cn3)cc2)C1
InChIInChI=1S/C17H20BrN3O/c1-13-3-2-8-20(10-13)17(22)15-6-4-14(5-7-15)11-21-12-16(18)9-19-21/h4-7,9,12-13H,2-3,8,10-11H2,1H3
InChIKeyFGKODRXURGUTIU-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.57
Rot. Bonds3

About [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone

[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 45147653) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID45147653
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc(Cn3cc(Br)cn3)cc2)C1
InChIInChI=1S/C17H20BrN3O/c1-13-3-2-8-20(10-13)17(22)15-6-4-14(5-7-15)11-21-12-16(18)9-19-21/h4-7,9,12-13H,2-3,8,10-11H2,1H3
InChIKeyFGKODRXURGUTIU-UHFFFAOYSA-N
XLogP3.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 35323177
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
1-[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 35524429
[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 43156245
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754507
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35323460
[4-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 94022564
4-[(4-bromopyrazol-1-yl)methyl]-N-(cyclobutylmethyl)benzamide
CID 95756450
[4-[(2-methylimidazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 46774905
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 45147648
2-[4-(3-methylpiperidine-1-carbonyl)phenyl]ethanethioamide
CID 82179236
1-[4-[4-(3-methylpiperidine-1-carbonyl)benzoyl]piperazin-1-yl]ethanone
CID 109046471

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone (CID 45147653) is [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2ccc(Cn3cc(Br)cn3)cc2)C1.
What is the InChIKey of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is FGKODRXURGUTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-13-3-2-8-20(10-13)17(22)15-6-4-14(5-7-15)11-21-12-16(18)9-19-21/h4-7,9,12-13H,2-3,8,10-11H2,1H3.
What are the key properties of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone?
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 362.27 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 45147653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).