[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone

C18H18BrN5O — CID 86881855

IUPAC[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCCC(n2cccn2)C1
InChIInChI=1S/C18H18BrN5O/c19-14-6-4-13(5-7-14)16-11-17(22-21-16)18(25)23-9-1-3-15(12-23)24-10-2-8-20-24/h2,4-8,10-11,15H,1,3,9,12H2,(H,21,22)
InChIKeyQHMPPLDBOYWRSC-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.51
Rot. Bonds3

About [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone (PubChem CID 86881855) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
PubChem CID86881855
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCCC(n2cccn2)C1
InChIInChI=1S/C18H18BrN5O/c19-14-6-4-13(5-7-14)16-11-17(22-21-16)18(25)23-9-1-3-15(12-23)24-10-2-8-20-24/h2,4-8,10-11,15H,1,3,9,12H2,(H,21,22)
InChIKeyQHMPPLDBOYWRSC-UHFFFAOYSA-N
XLogP3.51
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
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[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
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5-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
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3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
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[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone (CID 86881855) is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone is O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCCC(n2cccn2)C1.
What is the InChIKey of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone?
The InChIKey is QHMPPLDBOYWRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c19-14-6-4-13(5-7-14)16-11-17(22-21-16)18(25)23-9-1-3-15(12-23)24-10-2-8-20-24/h2,4-8,10-11,15H,1,3,9,12H2,(H,21,22).
What are the key properties of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone?
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone has a molecular weight of 400.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 86881855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).