1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid

C13H12ClN3O3 — CID 82362441

IUPAC1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(C(N)=O)cc2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H12ClN3O3/c1-2-9-10(13(19)20)11(14)17(16-9)8-5-3-7(4-6-8)12(15)18/h3-6H,2H2,1H3,(H2,15,18)(H,19,20)
InChIKeyORXOJVVLYUDBSF-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.89
Rot. Bonds4

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

1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid (PubChem CID 82362441) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid
PubChem CID82362441
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(C(N)=O)cc2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H12ClN3O3/c1-2-9-10(13(19)20)11(14)17(16-9)8-5-3-7(4-6-8)12(15)18/h3-6H,2H2,1H3,(H2,15,18)(H,19,20)
InChIKeyORXOJVVLYUDBSF-UHFFFAOYSA-N
XLogP1.89
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid (CID 82362441) is 1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid is CCc1nn(-c2ccc(C(N)=O)cc2)c(Cl)c1C(=O)O.
What is the InChIKey of 1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid?
The InChIKey is ORXOJVVLYUDBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-2-9-10(13(19)20)11(14)17(16-9)8-5-3-7(4-6-8)12(15)18/h3-6H,2H2,1H3,(H2,15,18)(H,19,20).
What are the key properties of 1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid?
1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamoylphenyl)-5-chloro-3-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82362441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).