4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid

C9H9BrN4O4 — CID 159161726

IUPAC4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n[nH]1.O=C(O)c1[nH]ncc1Br
InChIInChI=1S/C5H6N2O2.C4H3BrN2O2/c1-3-2-4(5(8)9)7-6-3;5-2-1-6-7-3(2)4(8)9/h2H,1H3,(H,6,7)(H,8,9);1H,(H,6,7)(H,8,9)
InChIKeyKKOMDNJJNZPDMB-UHFFFAOYSA-N
MW317.10 g/mol
LogP1.29
Rot. Bonds2

About 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid

4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 159161726) has the molecular formula C9H9BrN4O4 and a molecular weight of 317.10 g/mol. Its IUPAC name is 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID159161726
Molecular FormulaC9H9BrN4O4
Molecular Weight317.10 g/mol
Exact Mass315.98
IUPAC Name4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n[nH]1.O=C(O)c1[nH]ncc1Br
InChIInChI=1S/C5H6N2O2.C4H3BrN2O2/c1-3-2-4(5(8)9)7-6-3;5-2-1-6-7-3(2)4(8)9/h2H,1H3,(H,6,7)(H,8,9);1H,(H,6,7)(H,8,9)
InChIKeyKKOMDNJJNZPDMB-UHFFFAOYSA-N
XLogP1.29
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrazolate copper
CID 129681528
Palladium(II) pyrazolate
CID 129693281
Cobalt diazolate
CID 129731403
Nickel pyrazolate
CID 129731406
ZINC bis(pyrazolate)
CID 141485018
Cadmium(II) pyrazolate
CID 156579853
1H-pyrazole-5-carboxylic acid;1,3,5-trimethylpyrazole
CID 68956429
ethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 69043315
5-[(4-bromo-1H-pyrazole-5-carbonyl)oxymethyl]-1H-pyrazole-3-carboxylic acid
CID 129227575
4-bromo-1H-pyrazole-5-carboxylic acid;ethane;1H-pyrazole-5-carboxylic acid
CID 145329710
5-methyl-1H-pyrazole;1H-pyrazole-5-carboxylic acid
CID 157275317
1H-pyrazole;1H-pyrazole-5-carboxylic acid
CID 157479638

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid (CID 159161726) is 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid is Cc1cc(C(=O)O)n[nH]1.O=C(O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is KKOMDNJJNZPDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2.C4H3BrN2O2/c1-3-2-4(5(8)9)7-6-3;5-2-1-6-7-3(2)4(8)9/h2H,1H3,(H,6,7)(H,8,9);1H,(H,6,7)(H,8,9).
What are the key properties of 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid?
4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 317.10 g/mol, XLogP of 1.29, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 159161726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).