[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C24H27BrN4O2 — CID 19333710

IUPAC[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2cccc(COc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C24H27BrN4O2/c1-18-21(15-27(2)26-18)16-28-9-11-29(12-10-28)24(30)20-6-3-5-19(13-20)17-31-23-8-4-7-22(25)14-23/h3-8,13-15H,9-12,16-17H2,1-2H3
InChIKeyMSQHIMCURWWJGO-UHFFFAOYSA-N
MW483.41 g/mol
LogP4.03
Rot. Bonds6

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

[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19333710) has the molecular formula C24H27BrN4O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19333710
Molecular FormulaC24H27BrN4O2
Molecular Weight483.41 g/mol
Exact Mass482.13
IUPAC Name[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(C)cc1CN1CCN(C(=O)c2cccc(COc3cccc(Br)c3)c2)CC1
InChIInChI=1S/C24H27BrN4O2/c1-18-21(15-27(2)26-18)16-28-9-11-29(12-10-28)24(30)20-6-3-5-19(13-20)17-31-23-8-4-7-22(25)14-23/h3-8,13-15H,9-12,16-17H2,1-2H3
InChIKeyMSQHIMCURWWJGO-UHFFFAOYSA-N
XLogP4.03
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-[(4-tert-butylphenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333825
(4-benzylpiperazin-1-yl)-[3-[(3-bromophenoxy)methyl]phenyl]methanone
CID 19289234
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327565
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19323572
[3-[(3-bromophenoxy)methyl]phenyl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572425
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333949
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333727
[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-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333737
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 55890801
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325261
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-[(4-ethoxyphenoxy)methyl]phenyl]methanone
CID 19294869

Frequently Asked Questions

What is the IUPAC name of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19333710) is [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(C)cc1CN1CCN(C(=O)c2cccc(COc3cccc(Br)c3)c2)CC1.
What is the InChIKey of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is MSQHIMCURWWJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O2/c1-18-21(15-27(2)26-18)16-28-9-11-29(12-10-28)24(30)20-6-3-5-19(13-20)17-31-23-8-4-7-22(25)14-23/h3-8,13-15H,9-12,16-17H2,1-2H3.
What are the key properties of [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 483.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-bromophenoxy)methyl]phenyl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19333710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).