[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone

C15H15Br3N4O — CID 19333492

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c(Br)c1Br)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C15H15Br3N4O/c16-11-4-2-1-3-10(11)9-21-5-7-22(8-6-21)15(23)13-12(17)14(18)20-19-13/h1-4H,5-9H2,(H,19,20)
InChIKeyOEEJJPCWJWOHPM-UHFFFAOYSA-N
MW507.02 g/mol
LogP3.66
Rot. Bonds3

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone (PubChem CID 19333492) has the molecular formula C15H15Br3N4O and a molecular weight of 507.02 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone
PubChem CID19333492
Molecular FormulaC15H15Br3N4O
Molecular Weight507.02 g/mol
Exact Mass503.88
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c(Br)c1Br)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C15H15Br3N4O/c16-11-4-2-1-3-10(11)9-21-5-7-22(8-6-21)15(23)13-12(17)14(18)20-19-13/h1-4H,5-9H2,(H,19,20)
InChIKeyOEEJJPCWJWOHPM-UHFFFAOYSA-N
XLogP3.66
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19514929
(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297149
(4,5-dibromo-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572698
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19331879
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1112858
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19333590
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 1126121
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 19333506
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1-methylcyclohexyl)methanone
CID 71179671
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 126804835

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone (CID 19333492) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone is O=C(c1n[nH]c(Br)c1Br)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone?
The InChIKey is OEEJJPCWJWOHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br3N4O/c16-11-4-2-1-3-10(11)9-21-5-7-22(8-6-21)15(23)13-12(17)14(18)20-19-13/h1-4H,5-9H2,(H,19,20).
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone has a molecular weight of 507.02 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 19333492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).