[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

C25H29BrN4O — CID 19325282

IUPAC[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cccc(Cn4nc(C)c(Br)c4C)c3)CC2)c1
InChIInChI=1S/C25H29BrN4O/c1-18-6-4-7-21(14-18)16-28-10-12-29(13-11-28)25(31)23-9-5-8-22(15-23)17-30-20(3)24(26)19(2)27-30/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyXDSUIZNQKASFMX-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.58
Rot. Bonds5

About [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19325282) has the molecular formula C25H29BrN4O and a molecular weight of 481.44 g/mol. Its IUPAC name is [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19325282
Molecular FormulaC25H29BrN4O
Molecular Weight481.44 g/mol
Exact Mass480.15
IUPAC Name[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cccc(Cn4nc(C)c(Br)c4C)c3)CC2)c1
InChIInChI=1S/C25H29BrN4O/c1-18-6-4-7-21(14-18)16-28-10-12-29(13-11-28)25(31)23-9-5-8-22(15-23)17-30-20(3)24(26)19(2)27-30/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyXDSUIZNQKASFMX-UHFFFAOYSA-N
XLogP4.58
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297424
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329594
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327249
[3-[(4-bromophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325231
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325650
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333956
(5-bromofuran-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39322873
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472375
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294876
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333737

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19325282) is [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1cccc(CN2CCN(C(=O)c3cccc(Cn4nc(C)c(Br)c4C)c3)CC2)c1.
What is the InChIKey of [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is XDSUIZNQKASFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O/c1-18-6-4-7-21(14-18)16-28-10-12-29(13-11-28)25(31)23-9-5-8-22(15-23)17-30-20(3)24(26)19(2)27-30/h4-9,14-15H,10-13,16-17H2,1-3H3.
What are the key properties of [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 481.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19325282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).