4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid

C6H5BrN2O4 — CID 83900307

IUPAC4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
SMILESCOC(=O)c1[nH]nc(C(=O)O)c1Br
InChIInChI=1S/C6H5BrN2O4/c1-13-6(12)4-2(7)3(5(10)11)8-9-4/h1H3,(H,8,9)(H,10,11)
InChIKeyQNYFYYVCKTXRMZ-UHFFFAOYSA-N
MW249.02 g/mol
LogP0.66
Rot. Bonds2

About 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid

4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid (PubChem CID 83900307) has the molecular formula C6H5BrN2O4 and a molecular weight of 249.02 g/mol. Its IUPAC name is 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
PubChem CID83900307
Molecular FormulaC6H5BrN2O4
Molecular Weight249.02 g/mol
Exact Mass247.94
IUPAC Name4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
SMILESCOC(=O)c1[nH]nc(C(=O)O)c1Br
InChIInChI=1S/C6H5BrN2O4/c1-13-6(12)4-2(7)3(5(10)11)8-9-4/h1H3,(H,8,9)(H,10,11)
InChIKeyQNYFYYVCKTXRMZ-UHFFFAOYSA-N
XLogP0.66
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.02
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1H-pyrazole-3,5-dicarboxylic acid
CID 1242249
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate
CID 165462973
6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen
CID 159296138
methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate
CID 83900206
methyl 3,4,5-tribromo-1H-pyrrole-2-carboxylate
CID 13152807
4-bromo-1H-pyrazole-3,5-dicarboxylate
CID 7245050
methyl 3-acetyl-4-triethylgermyl-1H-pyrazole-5-carboxylate
CID 23268467
methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
CID 164907491
dimethyl 4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazole-3,5-dicarboxylate
CID 135926885

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid (CID 83900307) is 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid is COC(=O)c1[nH]nc(C(=O)O)c1Br.
What is the InChIKey of 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is QNYFYYVCKTXRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O4/c1-13-6(12)4-2(7)3(5(10)11)8-9-4/h1H3,(H,8,9)(H,10,11).
What are the key properties of 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid?
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 249.02 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 83900307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).