5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid

C13H12F2N2O3 — CID 117453354

IUPAC5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOCc1cc(F)c(-c2cc(C(=O)O)nn2C)cc1F
InChIInChI=1S/C13H12F2N2O3/c1-17-12(5-11(16-17)13(18)19)8-4-9(14)7(6-20-2)3-10(8)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyRRXXXDUWMWOSNT-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.21
Rot. Bonds4

About 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid

5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117453354) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117453354
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCOCc1cc(F)c(-c2cc(C(=O)O)nn2C)cc1F
InChIInChI=1S/C13H12F2N2O3/c1-17-12(5-11(16-17)13(18)19)8-4-9(14)7(6-20-2)3-10(8)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyRRXXXDUWMWOSNT-UHFFFAOYSA-N
XLogP2.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid (CID 117453354) is 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is COCc1cc(F)c(-c2cc(C(=O)O)nn2C)cc1F.
What is the InChIKey of 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is RRXXXDUWMWOSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-17-12(5-11(16-17)13(18)19)8-4-9(14)7(6-20-2)3-10(8)15/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid?
5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-difluoro-4-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117453354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).