1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid

C20H20N2O8S — CID 174688431

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CS(=O)(=O)c1ccc(-n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C11H10N2O4S.C9H10O4/c1-18(16,17)10-4-2-9(3-5-10)13-7-8(6-12-13)11(14)15;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-7H,1H3,(H,14,15);2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyDSMWELUWTMXRKE-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.02
Rot. Bonds5

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid (PubChem CID 174688431) has the molecular formula C20H20N2O8S and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
PubChem CID174688431
Molecular FormulaC20H20N2O8S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CS(=O)(=O)c1ccc(-n2cc(C(=O)O)cn2)cc1
InChIInChI=1S/C11H10N2O4S.C9H10O4/c1-18(16,17)10-4-2-9(3-5-10)13-7-8(6-12-13)11(14)15;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-7H,1H3,(H,14,15);2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyDSMWELUWTMXRKE-UHFFFAOYSA-N
XLogP2.02
TPSA163.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid (CID 174688431) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CS(=O)(=O)c1ccc(-n2cc(C(=O)O)cn2)cc1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is DSMWELUWTMXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S.C9H10O4/c1-18(16,17)10-4-2-9(3-5-10)13-7-8(6-12-13)11(14)15;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-7H,1H3,(H,14,15);2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 448.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(4-methylsulfonylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 174688431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).