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

C23H25BrN4O — CID 19331510

IUPAC(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H25BrN4O/c1-17-22(18(2)28(25-17)21-6-4-3-5-7-21)16-26-12-14-27(15-13-26)23(29)19-8-10-20(24)11-9-19/h3-11H,12-16H2,1-2H3
InChIKeyJATKPDCIIWXJMJ-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.21
Rot. Bonds4

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

(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19331510) has the molecular formula C23H25BrN4O and a molecular weight of 453.38 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19331510
Molecular FormulaC23H25BrN4O
Molecular Weight453.38 g/mol
Exact Mass452.12
IUPAC Name(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H25BrN4O/c1-17-22(18(2)28(25-17)21-6-4-3-5-7-21)16-26-12-14-27(15-13-26)23(29)19-8-10-20(24)11-9-19/h3-11H,12-16H2,1-2H3
InChIKeyJATKPDCIIWXJMJ-UHFFFAOYSA-N
XLogP4.21
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331778
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331614
2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331736
[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 134698702
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331678
[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 11532028
[4-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 6733784
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331747

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19331510) is (4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is JATKPDCIIWXJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O/c1-17-22(18(2)28(25-17)21-6-4-3-5-7-21)16-26-12-14-27(15-13-26)23(29)19-8-10-20(24)11-9-19/h3-11H,12-16H2,1-2H3.
What are the key properties of (4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 453.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19331510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).