2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid

C13H12Cl2N2O4 — CID 75358014

IUPAC2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cc(Cl)ccc2Cl)C(C(=O)O)C1
InChIInChI=1S/C13H12Cl2N2O4/c1-2-21-13(20)9-6-11(12(18)19)17(16-9)10-5-7(14)3-4-8(10)15/h3-5,11H,2,6H2,1H3,(H,18,19)
InChIKeyKKFNOEZGHZAXKZ-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.58
Rot. Bonds4

About 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid

2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid (PubChem CID 75358014) has the molecular formula C13H12Cl2N2O4 and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
PubChem CID75358014
Molecular FormulaC13H12Cl2N2O4
Molecular Weight331.16 g/mol
Exact Mass330.02
IUPAC Name2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cc(Cl)ccc2Cl)C(C(=O)O)C1
InChIInChI=1S/C13H12Cl2N2O4/c1-2-21-13(20)9-6-11(12(18)19)17(16-9)10-5-7(14)3-4-8(10)15/h3-5,11H,2,6H2,1H3,(H,18,19)
InChIKeyKKFNOEZGHZAXKZ-UHFFFAOYSA-N
XLogP2.58
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid (CID 75358014) is 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2cc(Cl)ccc2Cl)C(C(=O)O)C1.
What is the InChIKey of 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is KKFNOEZGHZAXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O4/c1-2-21-13(20)9-6-11(12(18)19)17(16-9)10-5-7(14)3-4-8(10)15/h3-5,11H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid?
2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 331.16 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 75358014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).