5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid

C14H15BrN2O3 — CID 65339469

IUPAC5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(Cn2nc(C)c(Br)c2C)cc1C(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-8-13(15)9(2)17(16-8)7-10-4-5-12(20-3)11(6-10)14(18)19/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyXAYJRUUYYDKICA-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.02
Rot. Bonds4

About 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid

5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid (PubChem CID 65339469) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
PubChem CID65339469
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(Cn2nc(C)c(Br)c2C)cc1C(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-8-13(15)9(2)17(16-8)7-10-4-5-12(20-3)11(6-10)14(18)19/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyXAYJRUUYYDKICA-UHFFFAOYSA-N
XLogP3.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 736757
3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzoic acid
CID 4715107
Benzoic acid, 4-methoxy-3-(1-methyl-1H-pyrazol-5-yl)-
CID 63961786
3-{[4-bromo-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}-4-methoxybenzaldehyde
CID 17024767
3-[(3-{(Z)-1-Fluoro-2-[4-(trifluoromethoxy)phenyl]vinyl}-5-methyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 71235277
3-[[3-[1-Fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]benzoic acid
CID 78043759
4-Fluoro-2-methoxy-5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]methyl]benzoic acid
CID 163395287
Methyl 5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate
CID 167398064
5-[(5-Tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid
CID 167398382
Methyl 5-[(5-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoate
CID 167398478
5-[(3-Tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid
CID 167398731
5-[(3-Butoxycarbonylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoic acid
CID 169904379

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid (CID 65339469) is 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid is COc1ccc(Cn2nc(C)c(Br)c2C)cc1C(=O)O.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid?
The InChIKey is XAYJRUUYYDKICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-8-13(15)9(2)17(16-8)7-10-4-5-12(20-3)11(6-10)14(18)19/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid?
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid has a molecular weight of 339.19 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 65339469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).