3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid

C7H9BrN2O3 — CID 83912980

IUPAC3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)c(Br)nn1C
InChIInChI=1S/C7H9BrN2O3/c1-10-4(3-13-2)5(7(11)12)6(8)9-10/h3H2,1-2H3,(H,11,12)
InChIKeyFMJNFATUNAVTMN-UHFFFAOYSA-N
MW249.06 g/mol
LogP1.03
Rot. Bonds3

About 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid

3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 83912980) has the molecular formula C7H9BrN2O3 and a molecular weight of 249.06 g/mol. Its IUPAC name is 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID83912980
Molecular FormulaC7H9BrN2O3
Molecular Weight249.06 g/mol
Exact Mass247.98
IUPAC Name3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)c(Br)nn1C
InChIInChI=1S/C7H9BrN2O3/c1-10-4(3-13-2)5(7(11)12)6(8)9-10/h3H2,1-2H3,(H,11,12)
InChIKeyFMJNFATUNAVTMN-UHFFFAOYSA-N
XLogP1.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.06
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid
CID 83824721
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate
CID 84707948
3-(methoxymethyl)-1-methyl-5-pyrimidin-5-ylpyrazole-4-carboxylic acid
CID 146371914
4-bromo-5-(hydroxymethyl)-1-methylpyrazole-3-carboxylic acid
CID 171366923
[5-(methoxymethyl)-1,3-dimethylpyrazol-4-yl]methanol
CID 138603081
3-ethyl-5-methoxy-1-methylpyrazole-4-carboxylic acid
CID 83619629
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
3-bromo-1-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrazole-4-carboxylic acid
CID 141420781
4-bromo-3-(methoxymethyl)-1-methylpyrazol-5-amine
CID 83910403
2-(4-methoxybutyl)-5,6-dimethyl-3-oxopyridazine-4-carboxylic acid
CID 114276446
1-(4-hydroxybutyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643264

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid (CID 83912980) is 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid is COCc1c(C(=O)O)c(Br)nn1C.
What is the InChIKey of 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is FMJNFATUNAVTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3/c1-10-4(3-13-2)5(7(11)12)6(8)9-10/h3H2,1-2H3,(H,11,12).
What are the key properties of 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid?
3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 249.06 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 83912980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).