1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole

C33H31ClN2O4S2 — CID 59633229

About 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole

1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (PubChem CID 59633229) has the molecular formula C33H31ClN2O4S2 and a molecular weight of 619.21 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
• PubChem CID: 59633229
• Molecular Formula: C33H31ClN2O4S2
• Molecular Weight: 619.21 g/mol
• Exact Mass: 618.14
• IUPAC Name: 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole
• SMILES: COc1cc2c(cc1OC)CC(Cc1cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n1)CC2
• InChI: InChI=1S/C33H31ClN2O4S2/c1-39-30-18-22-12-11-21(15-24(22)19-31(30)40-2)16-25-20-29(36(35-25)28-10-5-4-9-27(28)34)33-14-13-32(41-33)23-7-6-8-26(17-23)42(3,37)38/h4-10,13-14,17-21H,11-12,15-16H2,1-3H3
• InChIKey: OXEKXXRFROAJGH-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 70.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.21
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?

The IUPAC name of 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole (CID 59633229) is 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole.

What is the SMILES notation for 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?

The canonical SMILES for 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is COc1cc2c(cc1OC)CC(Cc1cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n1)CC2.

What is the InChIKey of 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?

The InChIKey is OXEKXXRFROAJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O4S2/c1-39-30-18-22-12-11-21(15-24(22)19-31(30)40-2)16-25-20-29(36(35-25)28-10-5-4-9-27(28)34)33-14-13-32(41-33)23-7-6-8-26(17-23)42(3,37)38/h4-10,13-14,17-21H,11-12,15-16H2,1-3H3.

What are the key properties of 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole?

1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole has a molecular weight of 619.21 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole is sourced from PubChem (CID 59633229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).