[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C22H23BrN4O — CID 20953293

IUPAC[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c1
InChIInChI=1S/C22H23BrN4O/c1-15-3-4-16(2)21(13-15)26-9-11-27(12-10-26)22(28)20-14-19(24-25-20)17-5-7-18(23)8-6-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)
InChIKeyWXSUSLSPKLUMFM-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.42
Rot. Bonds3

About [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 20953293) has the molecular formula C22H23BrN4O and a molecular weight of 439.36 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID20953293
Molecular FormulaC22H23BrN4O
Molecular Weight439.36 g/mol
Exact Mass438.11
IUPAC Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c1
InChIInChI=1S/C22H23BrN4O/c1-15-3-4-16(2)21(13-15)26-9-11-27(12-10-26)22(28)20-14-19(24-25-20)17-5-7-18(23)8-6-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)
InChIKeyWXSUSLSPKLUMFM-UHFFFAOYSA-N
XLogP4.42
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 20906605
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867230
[6-bromo-2-(4-methylphenyl)quinolin-4-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 5228625
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
[4-(2-ethoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046466
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672014
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 20906534
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20906544
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20906489
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20953310

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 20953293) is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)CC2)c1.
What is the InChIKey of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is WXSUSLSPKLUMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O/c1-15-3-4-16(2)21(13-15)26-9-11-27(12-10-26)22(28)20-14-19(24-25-20)17-5-7-18(23)8-6-17/h3-8,13-14H,9-12H2,1-2H3,(H,24,25).
What are the key properties of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 439.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20953293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).