(2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C16H18BrN3O — CID 80983810

IUPAC(2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC(c3ccn[nH]3)C2)c1
InChIInChI=1S/C16H18BrN3O/c1-11-4-5-14(17)13(9-11)16(21)20-8-2-3-12(10-20)15-6-7-18-19-15/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19)
InChIKeyQKCUJWUUSROBRA-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.50
Rot. Bonds2

About (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

(2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 80983810) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID80983810
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC(c3ccn[nH]3)C2)c1
InChIInChI=1S/C16H18BrN3O/c1-11-4-5-14(17)13(9-11)16(21)20-8-2-3-12(10-20)15-6-7-18-19-15/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19)
InChIKeyQKCUJWUUSROBRA-UHFFFAOYSA-N
XLogP3.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 104852380
(4-fluoro-2-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 115745859
(3-amino-4-bromophenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 61110136
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
(4-bromo-1H-pyrrol-2-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 54878215
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928
(1-methylindol-3-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124605867
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124605858
(4-methylthiadiazol-5-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 70769853
(2-methylpyrimidin-4-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768636
(4-amino-2-chlorophenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 61109383
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 80983810) is (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is Cc1ccc(Br)c(C(=O)N2CCCC(c3ccn[nH]3)C2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is QKCUJWUUSROBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11-4-5-14(17)13(9-11)16(21)20-8-2-3-12(10-20)15-6-7-18-19-15/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19).
What are the key properties of (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 348.24 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 80983810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).