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

C29H29ClN2O7S — CID 175301950

IUPAC1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2cccc(S(C)(=O)=O)c2COc2ccc(-c3nn(C)c(Cl)c3C)cc2C)C=C1
InChIInChI=1S/C29H29ClN2O7S/c1-16-11-12-29(28(35)36,14-20(16)27(33)34)22-7-6-8-24(40(5,37)38)21(22)15-39-23-10-9-19(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)
InChIKeyVTCNMJDPEYECTF-UHFFFAOYSA-N
MW585.08 g/mol
LogP5.02
Rot. Bonds8

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

1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 175301950) has the molecular formula C29H29ClN2O7S and a molecular weight of 585.08 g/mol. Its IUPAC name is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID175301950
Molecular FormulaC29H29ClN2O7S
Molecular Weight585.08 g/mol
Exact Mass584.14
IUPAC Name1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2cccc(S(C)(=O)=O)c2COc2ccc(-c3nn(C)c(Cl)c3C)cc2C)C=C1
InChIInChI=1S/C29H29ClN2O7S/c1-16-11-12-29(28(35)36,14-20(16)27(33)34)22-7-6-8-24(40(5,37)38)21(22)15-39-23-10-9-19(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)
InChIKeyVTCNMJDPEYECTF-UHFFFAOYSA-N
XLogP5.02
TPSA135.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.08
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfonylphenyl]-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-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 175301950) is 1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfonylphenyl]-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-methylsulfonylphenyl]-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-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)CC(C(=O)O)(c2cccc(S(C)(=O)=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-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is VTCNMJDPEYECTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O7S/c1-16-11-12-29(28(35)36,14-20(16)27(33)34)22-7-6-8-24(40(5,37)38)21(22)15-39-23-10-9-19(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-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 585.08 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylsulfonylphenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 175301950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).