5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid

C9H7BrN4O4 — CID 129227575

IUPAC5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(COC(=O)c2[nH]ncc2Br)[nH]n1
InChIInChI=1S/C9H7BrN4O4/c10-5-2-11-14-7(5)9(17)18-3-4-1-6(8(15)16)13-12-4/h1-2H,3H2,(H,11,14)(H,12,13)(H,15,16)
InChIKeyAJAPCGYPLVXFLT-UHFFFAOYSA-N
MW315.08 g/mol
LogP0.95
Rot. Bonds4

About 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid

5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 129227575) has the molecular formula C9H7BrN4O4 and a molecular weight of 315.08 g/mol. Its IUPAC name is 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid
PubChem CID129227575
Molecular FormulaC9H7BrN4O4
Molecular Weight315.08 g/mol
Exact Mass313.97
IUPAC Name5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(COC(=O)c2[nH]ncc2Br)[nH]n1
InChIInChI=1S/C9H7BrN4O4/c10-5-2-11-14-7(5)9(17)18-3-4-1-6(8(15)16)13-12-4/h1-2H,3H2,(H,11,14)(H,12,13)(H,15,16)
InChIKeyAJAPCGYPLVXFLT-UHFFFAOYSA-N
XLogP0.95
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.08
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid (CID 129227575) is 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(COC(=O)c2[nH]ncc2Br)[nH]n1.
What is the InChIKey of 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is AJAPCGYPLVXFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O4/c10-5-2-11-14-7(5)9(17)18-3-4-1-6(8(15)16)13-12-4/h1-2H,3H2,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid?
5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 315.08 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 129227575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).