5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid

C13H12Cl2N2O2 — CID 82362448

IUPAC5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cccc(Cl)c2C)c(Cl)c1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-3-9-11(13(18)19)12(15)17(16-9)10-6-4-5-8(14)7(10)2/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyLTNFWSRYEHQMKO-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.75
Rot. Bonds3

About 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid

5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid (PubChem CID 82362448) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
PubChem CID82362448
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cccc(Cl)c2C)c(Cl)c1C(=O)O
InChIInChI=1S/C13H12Cl2N2O2/c1-3-9-11(13(18)19)12(15)17(16-9)10-6-4-5-8(14)7(10)2/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyLTNFWSRYEHQMKO-UHFFFAOYSA-N
XLogP3.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid (CID 82362448) is 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid is CCc1nn(-c2cccc(Cl)c2C)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid?
The InChIKey is LTNFWSRYEHQMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-3-9-11(13(18)19)12(15)17(16-9)10-6-4-5-8(14)7(10)2/h4-6H,3H2,1-2H3,(H,18,19).
What are the key properties of 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid?
5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid has a molecular weight of 299.16 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82362448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).