1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid

C12H10Cl2N2O4 — CID 4131668

IUPAC1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyXEJNEDVTJPXRSM-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.49
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid

1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid (PubChem CID 4131668) has the molecular formula C12H10Cl2N2O4 and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
PubChem CID4131668
Molecular FormulaC12H10Cl2N2O4
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyXEJNEDVTJPXRSM-UHFFFAOYSA-N
XLogP2.49
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid (CID 4131668) is 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid is CC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The InChIKey is XEJNEDVTJPXRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O4/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h2-4H,5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid has a molecular weight of 317.13 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 4131668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).