1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole

C25H20Cl4N2O — CID 141161184

IUPAC1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole
SMILESCc1c(CC(Cl)(Cl)Cl)nn(-c2ccccc2Cl)c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H20Cl4N2O/c1-17-22(15-25(27,28)29)30-31(23-10-6-5-9-21(23)26)24(17)19-11-13-20(14-12-19)32-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyVNODDUIOIJSPMP-UHFFFAOYSA-N
MW506.26 g/mol
LogP7.99
Rot. Bonds6

About 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole

1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole (PubChem CID 141161184) has the molecular formula C25H20Cl4N2O and a molecular weight of 506.26 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole
PubChem CID141161184
Molecular FormulaC25H20Cl4N2O
Molecular Weight506.26 g/mol
Exact Mass504.03
IUPAC Name1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole
SMILESCc1c(CC(Cl)(Cl)Cl)nn(-c2ccccc2Cl)c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H20Cl4N2O/c1-17-22(15-25(27,28)29)30-31(23-10-6-5-9-21(23)26)24(17)19-11-13-20(14-12-19)32-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyVNODDUIOIJSPMP-UHFFFAOYSA-N
XLogP7.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.26
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(ethoxymethyl)-4-methylpyrazole;ethane
CID 143816753
1-(2-chlorophenyl)-5-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 59632580
3,5-bis(4-bromophenyl)-1-(2-chlorophenyl)-4-methylpyrazole
CID 17025628
1-(2,4-dichlorophenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxylic acid
CID 68802770
1-(2,4-dichlorophenyl)-N-[(1R,2S)-2-hydroxycyclohexyl]-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
CID 69231421
1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
CID 91266617
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid
CID 68553865
3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine
CID 11397785
1-[chloro(diphenyl)methyl]-4-[(4-methylphenyl)methoxy]benzene
CID 134940295
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
3,5-dimethyl-1-[4-[(4-phenylphenoxy)methyl]phenyl]pyrazole
CID 8003571

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole (CID 141161184) is 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole is Cc1c(CC(Cl)(Cl)Cl)nn(-c2ccccc2Cl)c1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole?
The InChIKey is VNODDUIOIJSPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl4N2O/c1-17-22(15-25(27,28)29)30-31(23-10-6-5-9-21(23)26)24(17)19-11-13-20(14-12-19)32-16-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole?
1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole has a molecular weight of 506.26 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)-3-(2,2,2-trichloroethyl)pyrazole is sourced from PubChem (CID 141161184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).