2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid

C15H17ClN2O4 — CID 75358067

IUPAC2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2C)C(C)(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O4/c1-4-22-13(19)11-8-15(3,14(20)21)18(17-11)12-7-5-6-10(16)9(12)2/h5-7H,4,8H2,1-3H3,(H,20,21)
InChIKeySTHLBMYEUVHTFO-UHFFFAOYSA-N
MW324.76 g/mol
LogP2.62
Rot. Bonds4

About 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid

2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid (PubChem CID 75358067) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
PubChem CID75358067
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Name2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)C1=NN(c2cccc(Cl)c2C)C(C)(C(=O)O)C1
InChIInChI=1S/C15H17ClN2O4/c1-4-22-13(19)11-8-15(3,14(20)21)18(17-11)12-7-5-6-10(16)9(12)2/h5-7H,4,8H2,1-3H3,(H,20,21)
InChIKeySTHLBMYEUVHTFO-UHFFFAOYSA-N
XLogP2.62
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid (CID 75358067) is 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid is CCOC(=O)C1=NN(c2cccc(Cl)c2C)C(C)(C(=O)O)C1.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
The InChIKey is STHLBMYEUVHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4/c1-4-22-13(19)11-8-15(3,14(20)21)18(17-11)12-7-5-6-10(16)9(12)2/h5-7H,4,8H2,1-3H3,(H,20,21).
What are the key properties of 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid?
2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid has a molecular weight of 324.76 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 75358067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).