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

C13H13ClN2O3 — CID 62319735

IUPAC5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(-c2ccccc2C)c(Cl)c1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-8-5-3-4-6-10(8)16-12(14)11(13(17)18)9(15-16)7-19-2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDAHTWKSYPBGJOI-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.68
Rot. Bonds4

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

5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 62319735) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID62319735
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid
SMILESCOCc1nn(-c2ccccc2C)c(Cl)c1C(=O)O
InChIInChI=1S/C13H13ClN2O3/c1-8-5-3-4-6-10(8)16-12(14)11(13(17)18)9(15-16)7-19-2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyDAHTWKSYPBGJOI-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid (CID 62319735) is 5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid is COCc1nn(-c2ccccc2C)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is DAHTWKSYPBGJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8-5-3-4-6-10(8)16-12(14)11(13(17)18)9(15-16)7-19-2/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid?
5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methoxymethyl)-1-(2-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62319735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).