5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid

C13H13ClN2O3 — CID 55158417

IUPAC5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(OC)cc2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-3-10-11(13(17)18)12(14)16(15-10)8-4-6-9(19-2)7-5-8/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyBOYUBBQZMUYTHX-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.79
Rot. Bonds4

About 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid

5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 55158417) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
PubChem CID55158417
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
SMILESCCc1nn(-c2ccc(OC)cc2)c(Cl)c1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-3-10-11(13(17)18)12(14)16(15-10)8-4-6-9(19-2)7-5-8/h4-7H,3H2,1-2H3,(H,17,18)
InChIKeyBOYUBBQZMUYTHX-UHFFFAOYSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656965
5-chloro-N-(4-methoxyphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 679804
1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 5169045
ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 23646848
(4-Methoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 16578791
1-[3-Acetyl-1-(3-chloro-4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanone
CID 17635096
1-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone
CID 50949952
2-(4-Methoxyphenyl)-3,6-dimethylpyrano[4,3-c]pyrazol-4-one
CID 57393455
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoic Acid
CID 188850
3,4-Diacetyl-1-(4-methoxyphenyl)-5-methylpyrazole
CID 13077733
3-(4-Chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3741885
1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 22831891

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid (CID 55158417) is 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid is CCc1nn(-c2ccc(OC)cc2)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is BOYUBBQZMUYTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-3-10-11(13(17)18)12(14)16(15-10)8-4-6-9(19-2)7-5-8/h4-7H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid?
5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 55158417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).