2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide

C31H29N3O3S — CID 67645971

IUPAC2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)nn(Cc3ccccc3)c2COCc2ccccc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-23-16-18-26(19-17-23)30-28(22-37-21-25-12-6-3-7-13-25)34(20-24-10-4-2-5-11-24)33-31(30)27-14-8-9-15-29(27)38(32,35)36/h2-19H,20-22H2,1H3,(H2,32,35,36)
InChIKeyMXIIZKPCDXDUES-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.94
Rot. Bonds9

About 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide

2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645971) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645971
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Name2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)nn(Cc3ccccc3)c2COCc2ccccc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-23-16-18-26(19-17-23)30-28(22-37-21-25-12-6-3-7-13-25)34(20-24-10-4-2-5-11-24)33-31(30)27-14-8-9-15-29(27)38(32,35)36/h2-19H,20-22H2,1H3,(H2,32,35,36)
InChIKeyMXIIZKPCDXDUES-UHFFFAOYSA-N
XLogP5.94
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(phenylmethoxymethyl)pyrazole
CID 19355419
2-[4-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-yl]benzenesulfonamide
CID 67646311
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole
CID 19355783
2-[4-(4-chlorophenyl)-1-(cyanomethyl)-5-methylpyrazol-3-yl]benzenesulfonamide
CID 67645150
N-[1-benzyl-4-(4-chlorophenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645677
4-[1-benzyl-5-cyano-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355971
2-[1-benzyl-4-(4-fluorophenyl)pyrazol-3-yl]benzenesulfonamide
CID 67645020
2-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
CID 67645662
1-benzyl-4-(4-methylphenyl)-N-phenyl-3-(4-sulfamoylphenyl)pyrazole-5-carboxamide
CID 19355610
1-benzyl-4-(4-methylphenyl)sulfonyl-3,5-diphenylpyrazole
CID 102099566
N-[4-(4-chlorophenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646083
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide (CID 67645971) is 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide is Cc1ccc(-c2c(-c3ccccc3S(N)(=O)=O)nn(Cc3ccccc3)c2COCc2ccccc2)cc1.
What is the InChIKey of 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is MXIIZKPCDXDUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-23-16-18-26(19-17-23)30-28(22-37-21-25-12-6-3-7-13-25)34(20-24-10-4-2-5-11-24)33-31(30)27-14-8-9-15-29(27)38(32,35)36/h2-19H,20-22H2,1H3,(H2,32,35,36).
What are the key properties of 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide?
2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-(4-methylphenyl)-5-(phenylmethoxymethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).