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

C25H29BrN4O2 — CID 19297424

IUPAC[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccc(Cn4nc(C)c(Br)c4C)c3)CC2)c1
InChIInChI=1S/C25H29BrN4O2/c1-18-24(26)19(2)30(27-18)17-20-6-4-8-22(14-20)25(31)29-12-10-28(11-13-29)16-21-7-5-9-23(15-21)32-3/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeySTNAZVDHXDCPQE-UHFFFAOYSA-N
MW497.44 g/mol
LogP4.28
Rot. Bonds6

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

[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19297424) has the molecular formula C25H29BrN4O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19297424
Molecular FormulaC25H29BrN4O2
Molecular Weight497.44 g/mol
Exact Mass496.15
IUPAC Name[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccc(Cn4nc(C)c(Br)c4C)c3)CC2)c1
InChIInChI=1S/C25H29BrN4O2/c1-18-24(26)19(2)30(27-18)17-20-6-4-8-22(14-20)25(31)29-12-10-28(11-13-29)16-21-7-5-9-23(15-21)32-3/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeySTNAZVDHXDCPQE-UHFFFAOYSA-N
XLogP4.28
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325282
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329594
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525552
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327249
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]methanone
CID 19297363
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19323206
[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472375

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 19297424) is [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cccc(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-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is STNAZVDHXDCPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2/c1-18-24(26)19(2)30(27-18)17-20-6-4-8-22(14-20)25(31)29-12-10-28(11-13-29)16-21-7-5-9-23(15-21)32-3/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-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 497.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19297424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).