4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

C12H11BrN2O4 — CID 116858180

IUPAC4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2n[nH]c(C(=O)O)c2Br)c(OC)c1
InChIInChI=1S/C12H11BrN2O4/c1-18-6-3-4-7(8(5-6)19-2)10-9(13)11(12(16)17)15-14-10/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyHDUAGYIEDNJAOD-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.55
Rot. Bonds4

About 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 116858180) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID116858180
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2n[nH]c(C(=O)O)c2Br)c(OC)c1
InChIInChI=1S/C12H11BrN2O4/c1-18-6-3-4-7(8(5-6)19-2)10-9(13)11(12(16)17)15-14-10/h3-5H,1-2H3,(H,14,15)(H,16,17)
InChIKeyHDUAGYIEDNJAOD-UHFFFAOYSA-N
XLogP2.55
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858182
4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858219
N-[3-(2,4-dimethoxyphenyl)-5-ethyl-1H-pyrazol-4-yl]acetamide
CID 42686789
2-(2,4-dimethoxyphenyl)pyridine-3-carboxylic acid
CID 53223736
3-(2,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82296819
3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid
CID 116858457
2-(2,4-dimethoxyphenyl)-4-methylpyridine-3-carboxylic acid
CID 102275828
4-bromo-3-(2-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 50877116
2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid
CID 84611874
3-(2,4-dimethoxyphenyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 61264514
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
3-(4-bromo-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117478380

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 116858180) is 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is COc1ccc(-c2n[nH]c(C(=O)O)c2Br)c(OC)c1.
What is the InChIKey of 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is HDUAGYIEDNJAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-18-6-3-4-7(8(5-6)19-2)10-9(13)11(12(16)17)15-14-10/h3-5H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 327.13 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 116858180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).