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

C14H14Cl2N2O4 — CID 22486957

IUPAC1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1(C)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O4/c1-3-22-13(21)14(2)7-10(12(19)20)17-18(14)11-5-4-8(15)6-9(11)16/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyZJZBVJYILZVGMG-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.97
Rot. Bonds4

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

1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid (PubChem CID 22486957) has the molecular formula C14H14Cl2N2O4 and a molecular weight of 345.18 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid
PubChem CID22486957
Molecular FormulaC14H14Cl2N2O4
Molecular Weight345.18 g/mol
Exact Mass344.03
IUPAC Name1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1(C)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O4/c1-3-22-13(21)14(2)7-10(12(19)20)17-18(14)11-5-4-8(15)6-9(11)16/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyZJZBVJYILZVGMG-UHFFFAOYSA-N
XLogP2.97
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid (CID 22486957) is 1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid is CCOC(=O)C1(C)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid?
The InChIKey is ZJZBVJYILZVGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O4/c1-3-22-13(21)14(2)7-10(12(19)20)17-18(14)11-5-4-8(15)6-9(11)16/h4-6H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid has a molecular weight of 345.18 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 22486957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).