2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone

C24H25ClN4O3 — CID 55850486

IUPAC2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C24H25ClN4O3/c1-16-21(17(2)29(26-16)19-9-7-18(25)8-10-19)15-23(31)27-11-13-28(14-12-27)24(32)20-5-3-4-6-22(20)30/h3-10,30H,11-15H2,1-2H3
InChIKeyJTGKZDFHDHRTMR-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.38
Rot. Bonds4

About 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 55850486) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
PubChem CID55850486
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C24H25ClN4O3/c1-16-21(17(2)29(26-16)19-9-7-18(25)8-10-19)15-23(31)27-11-13-28(14-12-27)24(32)20-5-3-4-6-22(20)30/h3-10,30H,11-15H2,1-2H3
InChIKeyJTGKZDFHDHRTMR-UHFFFAOYSA-N
XLogP3.38
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112830572
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 55879926
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55852855
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 60507539
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
CID 86998388
[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55859697
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627
1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258314
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238963
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55757476

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone (CID 55850486) is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)N1CCN(C(=O)c2ccccc2O)CC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is JTGKZDFHDHRTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-16-21(17(2)29(26-16)19-9-7-18(25)8-10-19)15-23(31)27-11-13-28(14-12-27)24(32)20-5-3-4-6-22(20)30/h3-10,30H,11-15H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone?
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 452.94 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55850486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).