2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid

C14H14BrFN2O3 — CID 115297984

IUPAC2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid
SMILESCCc1nn(C)c(COc2ccc(F)cc2C(=O)O)c1Br
InChIInChI=1S/C14H14BrFN2O3/c1-3-10-13(15)11(18(2)17-10)7-21-12-5-4-8(16)6-9(12)14(19)20/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyICAMLLANKXRDFD-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.16
Rot. Bonds5

About 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid (PubChem CID 115297984) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid
PubChem CID115297984
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid
SMILESCCc1nn(C)c(COc2ccc(F)cc2C(=O)O)c1Br
InChIInChI=1S/C14H14BrFN2O3/c1-3-10-13(15)11(18(2)17-10)7-21-12-5-4-8(16)6-9(12)14(19)20/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyICAMLLANKXRDFD-UHFFFAOYSA-N
XLogP3.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid
CID 115955859
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666576
4-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3-ethyl-1-methylpyrazole
CID 79406350
5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzoic acid
CID 71741821
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 115297819
4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 106954926
3-amino-2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzamide
CID 107873569
2-[(5-bromo-2-pyridinyl)methoxy]-5-fluorobenzoic acid
CID 113454048
2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid
CID 105363223
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(5-bromo-2-fluorophenyl)ethanone
CID 114894290

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid?
The IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid (CID 115297984) is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid is CCc1nn(C)c(COc2ccc(F)cc2C(=O)O)c1Br.
What is the InChIKey of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid?
The InChIKey is ICAMLLANKXRDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c1-3-10-13(15)11(18(2)17-10)7-21-12-5-4-8(16)6-9(12)14(19)20/h4-6H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid?
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid has a molecular weight of 357.18 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid is sourced from PubChem (CID 115297984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).