5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid

C13H12Br2N2O4 — CID 116629806

IUPAC5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(Br)c(OCc2c(C(=O)O)cnn2C)cc1Br
InChIInChI=1S/C13H12Br2N2O4/c1-17-10(7(5-16-17)13(18)19)6-21-12-4-8(14)11(20-2)3-9(12)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyZDTTZGKGDGKFKF-UHFFFAOYSA-N
MW420.06 g/mol
LogP3.23
Rot. Bonds5

About 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116629806) has the molecular formula C13H12Br2N2O4 and a molecular weight of 420.06 g/mol. Its IUPAC name is 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116629806
Molecular FormulaC13H12Br2N2O4
Molecular Weight420.06 g/mol
Exact Mass417.92
IUPAC Name5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(Br)c(OCc2c(C(=O)O)cnn2C)cc1Br
InChIInChI=1S/C13H12Br2N2O4/c1-17-10(7(5-16-17)13(18)19)6-21-12-4-8(14)11(20-2)3-9(12)15/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyZDTTZGKGDGKFKF-UHFFFAOYSA-N
XLogP3.23
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.06
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629524
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973672
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid
CID 84606316
4-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-3-ethyl-1-methylpyrazole
CID 79406350
5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629778
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107714417
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629505

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116629806) is 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid is COc1cc(Br)c(OCc2c(C(=O)O)cnn2C)cc1Br.
What is the InChIKey of 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ZDTTZGKGDGKFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O4/c1-17-10(7(5-16-17)13(18)19)6-21-12-4-8(14)11(20-2)3-9(12)15/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 420.06 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116629806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).