3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid

C12H11BrN2O3 — CID 117495825

IUPAC3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)[nH]n2)ccc(C)c1Br
InChIInChI=1S/C12H11BrN2O3/c1-6-3-4-7(11(18-2)10(6)13)8-5-9(12(16)17)15-14-8/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyXSHAPHGRQZUAEZ-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.85
Rot. Bonds3

About 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid

3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117495825) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117495825
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)[nH]n2)ccc(C)c1Br
InChIInChI=1S/C12H11BrN2O3/c1-6-3-4-7(11(18-2)10(6)13)8-5-9(12(16)17)15-14-8/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyXSHAPHGRQZUAEZ-UHFFFAOYSA-N
XLogP2.85
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336070
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117474782
3-(4-bromo-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117478380
3-(6-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117420526
3-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117463567
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117384630
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117404383
3-(2,3-dimethoxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442260
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117495825) is 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid is COc1c(-c2cc(C(=O)O)[nH]n2)ccc(C)c1Br.
What is the InChIKey of 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is XSHAPHGRQZUAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-6-3-4-7(11(18-2)10(6)13)8-5-9(12(16)17)15-14-8/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 311.14 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117495825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).