1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C29H29ClN2O6S — CID 174760226

About 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174760226) has the molecular formula C29H29ClN2O6S and a molecular weight of 569.08 g/mol. Its IUPAC name is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
• PubChem CID: 174760226
• Molecular Formula: C29H29ClN2O6S
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.14
• IUPAC Name: 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)CC(C(=O)O)(c2cccc(S(C)=O)c2COc2ccc(-c3nn(C)c(Cl)c3C)cc2C)C=C1
• InChI: InChI=1S/C29H29ClN2O6S/c1-16-11-12-29(28(35)36,14-20(16)27(33)34)22-7-6-8-24(39(5)37)21(22)15-38-23-10-9-19(13-17(23)2)25-18(3)26(30)32(4)31-25/h6-13H,14-15H2,1-5H3,(H,33,34)(H,35,36)
• InChIKey: IVNZNEBDCQHBDF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 118.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The IUPAC name of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174760226) is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

What is the SMILES notation for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The canonical SMILES for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)CC(C(=O)O)(c2cccc(S(C)=O)c2COc2ccc(-c3nn(C)c(Cl)c3C)cc2C)C=C1.

What is the InChIKey of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

The InChIKey is IVNZNEBDCQHBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O6S/c1-16-11-12-29(28(35)36,14-20(16)27(33)34)22-7-6-8-24(39(5)37)21(22)15-38-23-10-9-19(13-17(23)2)25-18(3)26(30)32(4)31-25/h6-13H,14-15H2,1-5H3,(H,33,34)(H,35,36).

What are the key properties of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?

1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 569.08 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfinylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174760226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).