[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone

C23H23BrN4O3 — CID 55859697

IUPAC[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C23H23BrN4O3/c1-15-21(16(2)28(25-15)18-9-7-17(24)8-10-18)23(31)27-13-11-26(12-14-27)22(30)19-5-3-4-6-20(19)29/h3-10,29H,11-14H2,1-2H3
InChIKeyHQUUAFMZFGMQBS-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.56
Rot. Bonds3

About [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone

[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone (PubChem CID 55859697) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
PubChem CID55859697
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C23H23BrN4O3/c1-15-21(16(2)28(25-15)18-9-7-17(24)8-10-18)23(31)27-13-11-26(12-14-27)22(30)19-5-3-4-6-20(19)29/h3-10,29H,11-14H2,1-2H3
InChIKeyHQUUAFMZFGMQBS-UHFFFAOYSA-N
XLogP3.56
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55859690
1-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46492518
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 55850486
(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252296
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 10094128
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335
[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 97065528
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone (CID 55859697) is [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone is Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCN(C(=O)c2ccccc2O)CC1.
What is the InChIKey of [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is HQUUAFMZFGMQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-15-21(16(2)28(25-15)18-9-7-17(24)8-10-18)23(31)27-13-11-26(12-14-27)22(30)19-5-3-4-6-20(19)29/h3-10,29H,11-14H2,1-2H3.
What are the key properties of [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 483.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 55859697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).