[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone

C21H24BrN5O2 — CID 55718988

IUPAC[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1CN1CCN(C(=O)c2cnn(-c3ccc(Br)cc3)c2C)CC1
InChIInChI=1S/C21H24BrN5O2/c1-14-20(16(3)29-24-14)13-25-8-10-26(11-9-25)21(28)19-12-23-27(15(19)2)18-6-4-17(22)5-7-18/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXRODCKDKNQLERF-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.51
Rot. Bonds4

About [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone

[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 55718988) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID55718988
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1CN1CCN(C(=O)c2cnn(-c3ccc(Br)cc3)c2C)CC1
InChIInChI=1S/C21H24BrN5O2/c1-14-20(16(3)29-24-14)13-25-8-10-26(11-9-25)21(28)19-12-23-27(15(19)2)18-6-4-17(22)5-7-18/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXRODCKDKNQLERF-UHFFFAOYSA-N
XLogP3.51
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
CID 31939445
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 35252936
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(1-methyl-5-propylpyrazol-4-yl)methanone
CID 56817834
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 60508579
(2,5-dimethylfuran-3-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71782745
5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60508436
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 60508626
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 60508151
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
(5-bromothiophen-2-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23800300
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 126768461

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone (CID 55718988) is [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1noc(C)c1CN1CCN(C(=O)c2cnn(-c3ccc(Br)cc3)c2C)CC1.
What is the InChIKey of [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is XRODCKDKNQLERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-14-20(16(3)29-24-14)13-25-8-10-26(11-9-25)21(28)19-12-23-27(15(19)2)18-6-4-17(22)5-7-18/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 458.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55718988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).