4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole

C33H32N2O3S — CID 19355783

IUPAC4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CCc3ccccc3)c2COCc2ccccc2)cc1
InChIInChI=1S/C33H32N2O3S/c1-25-13-15-28(16-14-25)32-31(24-38-23-27-11-7-4-8-12-27)35(22-21-26-9-5-3-6-10-26)34-33(32)29-17-19-30(20-18-29)39(2,36)37/h3-20H,21-24H2,1-2H3
InChIKeyPIBOXPBVJRQELQ-UHFFFAOYSA-N
MW536.70 g/mol
LogP6.89
Rot. Bonds10

About 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole

4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole (PubChem CID 19355783) has the molecular formula C33H32N2O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole
PubChem CID19355783
Molecular FormulaC33H32N2O3S
Molecular Weight536.70 g/mol
Exact Mass536.21
IUPAC Name4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CCc3ccccc3)c2COCc2ccccc2)cc1
InChIInChI=1S/C33H32N2O3S/c1-25-13-15-28(16-14-25)32-31(24-38-23-27-11-7-4-8-12-27)35(22-21-26-9-5-3-6-10-26)34-33(32)29-17-19-30(20-18-29)39(2,36)37/h3-20H,21-24H2,1-2H3
InChIKeyPIBOXPBVJRQELQ-UHFFFAOYSA-N
XLogP6.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
CID 19355419
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
CID 19355192
[4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-2-(2-phenylethyl)pyrazol-3-yl]methanol
CID 19355488
2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645971
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646083
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
4-[4-(4-chlorophenyl)-5-methyl-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355267
1-benzyl-4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355899
4-(4-chlorophenyl)-1-(2-phenylethyl)-3-(4-sulfamoylphenyl)pyrazole-5-carboxylate
CID 18914556
4-[1-benzyl-5-cyano-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355971
1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole
CID 102099566

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole?
The IUPAC name of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole (CID 19355783) is 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole.
What is the SMILES notation for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole?
The canonical SMILES for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CCc3ccccc3)c2COCc2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole?
The InChIKey is PIBOXPBVJRQELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O3S/c1-25-13-15-28(16-14-25)32-31(24-38-23-27-11-7-4-8-12-27)35(22-21-26-9-5-3-6-10-26)34-33(32)29-17-19-30(20-18-29)39(2,36)37/h3-20H,21-24H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole?
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole has a molecular weight of 536.70 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole is sourced from PubChem (CID 19355783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).