1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole

C25H23ClN2O2 — CID 10526086

IUPAC1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(OO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23ClN2O2/c1-18-24(19(2)28(27-18)23-15-13-22(26)14-16-23)17-25(30-29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,29H,17H2,1-2H3
InChIKeyVTVSNBZAJYKSSS-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.12
Rot. Bonds6

About 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole

1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole (PubChem CID 10526086) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole
PubChem CID10526086
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CC(OO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23ClN2O2/c1-18-24(19(2)28(27-18)23-15-13-22(26)14-16-23)17-25(30-29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,29H,17H2,1-2H3
InChIKeyVTVSNBZAJYKSSS-UHFFFAOYSA-N
XLogP6.12
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[2-hydroperoxy-2,2-bis(4-methylphenyl)ethyl]-3,5-dimethyl-1-phenylpyrazole
CID 10693025
1-(4-chlorophenyl)-4-ethyl-3,5-dimethylpyrazole
CID 50888250
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-ethylphenyl)acetamide
CID 55736830
1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid
CID 122046745
[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39359841
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501
N-[(4-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 40722802
4-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203821
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 55739617
4-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 18192071

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole?
The IUPAC name of 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole (CID 10526086) is 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(OO)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole?
The InChIKey is VTVSNBZAJYKSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-18-24(19(2)28(27-18)23-15-13-22(26)14-16-23)17-25(30-29,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,29H,17H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole?
1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole has a molecular weight of 418.92 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(2-hydroperoxy-2,2-diphenylethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 10526086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).