5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid

C14H15FN2O4 — CID 117474692

IUPAC5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(C)cc(-c2cc(C(=O)O)nn2C)c(F)c1OC
InChIInChI=1S/C14H15FN2O4/c1-7-5-8(11(15)13(21-4)12(7)20-3)10-6-9(14(18)19)16-17(10)2/h5-6H,1-4H3,(H,18,19)
InChIKeyQXVUWQDXZBIIOC-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.25
Rot. Bonds4

About 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117474692) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117474692
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(C)cc(-c2cc(C(=O)O)nn2C)c(F)c1OC
InChIInChI=1S/C14H15FN2O4/c1-7-5-8(11(15)13(21-4)12(7)20-3)10-6-9(14(18)19)16-17(10)2/h5-6H,1-4H3,(H,18,19)
InChIKeyQXVUWQDXZBIIOC-UHFFFAOYSA-N
XLogP2.25
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-fluoro-3-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414686
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(6-fluoro-2-methoxy-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414677
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998268
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117453356
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117465698

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117474692) is 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid is COc1c(C)cc(-c2cc(C(=O)O)nn2C)c(F)c1OC.
What is the InChIKey of 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is QXVUWQDXZBIIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-7-5-8(11(15)13(21-4)12(7)20-3)10-6-9(14(18)19)16-17(10)2/h5-6H,1-4H3,(H,18,19).
What are the key properties of 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 294.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117474692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).