5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid

C12H10F2N2O3 — CID 82092504

IUPAC5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H10F2N2O3/c1-16-7(4-11(15-16)12(17)18)6-19-8-2-3-9(13)10(14)5-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyYBYSDNCDGDFNNU-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.98
Rot. Bonds4

About 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid

5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 82092504) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID82092504
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1COc1ccc(F)c(F)c1
InChIInChI=1S/C12H10F2N2O3/c1-16-7(4-11(15-16)12(17)18)6-19-8-2-3-9(13)10(14)5-8/h2-5H,6H2,1H3,(H,17,18)
InChIKeyYBYSDNCDGDFNNU-UHFFFAOYSA-N
XLogP1.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82090734
5-[(3,5-dimethylphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 82090132
5-[(2-hydroxyphenoxy)methyl]-1-methylpyrazole-3-carboxylic acid
CID 117217155
1-methyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxylic acid
CID 117217154
1-methyl-5-[(2,4,5-trimethylphenoxy)methyl]pyrazole-3-carboxylic acid
CID 82093641
1-ethyl-5-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 117217340
5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 71292511
1-methyl-5-(sulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217191
5-[(3-bromo-4-fluorophenoxy)methyl]-3-ethyl-1-methylpyrazole
CID 83233382
N-[5-[(3,4-difluorophenoxy)methyl]-2-pyridinyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 139521986
5-[(3,4-difluorophenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 39358044
1-methyl-5-(methylaminomethyl)pyrazole-3-carboxylic acid
CID 117217130

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid (CID 82092504) is 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1COc1ccc(F)c(F)c1.
What is the InChIKey of 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is YBYSDNCDGDFNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-16-7(4-11(15-16)12(17)18)6-19-8-2-3-9(13)10(14)5-8/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid?
5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenoxy)methyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82092504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).