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

C21H20BrClN4O — CID 20906605

IUPAC[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1
InChIInChI=1S/C21H20BrClN4O/c1-14-2-7-17(23)12-20(14)26-8-10-27(11-9-26)21(28)19-13-18(24-25-19)15-3-5-16(22)6-4-15/h2-7,12-13H,8-11H2,1H3,(H,24,25)
InChIKeySKZXEWMOTROZEH-UHFFFAOYSA-N
MW459.78 g/mol
LogP4.76
Rot. Bonds3

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

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 20906605) has the molecular formula C21H20BrClN4O and a molecular weight of 459.78 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID20906605
Molecular FormulaC21H20BrClN4O
Molecular Weight459.78 g/mol
Exact Mass458.05
IUPAC Name[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1
InChIInChI=1S/C21H20BrClN4O/c1-14-2-7-17(23)12-20(14)26-8-10-27(11-9-26)21(28)19-13-18(24-25-19)15-3-5-16(22)6-4-15/h2-7,12-13H,8-11H2,1H3,(H,24,25)
InChIKeySKZXEWMOTROZEH-UHFFFAOYSA-N
XLogP4.76
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.78
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 20953293
[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 100751150
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867230
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672014
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515001
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 20906534
[4-(4-chlorophenyl)piperazin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 22576732
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110300151
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147424
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 20906544

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (CID 20906605) is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1.
What is the InChIKey of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is SKZXEWMOTROZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O/c1-14-2-7-17(23)12-20(14)26-8-10-27(11-9-26)21(28)19-13-18(24-25-19)15-3-5-16(22)6-4-15/h2-7,12-13H,8-11H2,1H3,(H,24,25).
What are the key properties of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 459.78 g/mol, XLogP of 4.76, 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-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20906605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).