3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid

C10H6BrN3O5 — CID 136998120

IUPAC3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Br)c(O)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C10H6BrN3O5/c11-5-1-4(2-8(9(5)15)14(18)19)6-3-7(10(16)17)13-12-6/h1-3,15H,(H,12,13)(H,16,17)
InChIKeyZLWGJRCBDBKCMG-UHFFFAOYSA-N
MW328.08 g/mol
LogP2.15
Rot. Bonds3

About 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid

3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136998120) has the molecular formula C10H6BrN3O5 and a molecular weight of 328.08 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID136998120
Molecular FormulaC10H6BrN3O5
Molecular Weight328.08 g/mol
Exact Mass326.95
IUPAC Name3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Br)c(O)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C10H6BrN3O5/c11-5-1-4(2-8(9(5)15)14(18)19)6-3-7(10(16)17)13-12-6/h1-3,15H,(H,12,13)(H,16,17)
InChIKeyZLWGJRCBDBKCMG-UHFFFAOYSA-N
XLogP2.15
TPSA129.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3-bromo-2-hydroxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136928659
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
4-(5-amino-1,2-oxazol-4-yl)-2-bromo-6-nitrophenol
CID 117482805
3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336053
3-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1H-pyrazole-5-carboxylic acid
CID 136992010
3-[3,5-bis(phenylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 4017523
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135629473
3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 1494378
3-(3-hydroxy-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117367674
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
3-(3-bromophenyl)-1H-pyrazole-5-carboxylic acid;ethane
CID 143798874

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid (CID 136998120) is 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cc(Br)c(O)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZLWGJRCBDBKCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O5/c11-5-1-4(2-8(9(5)15)14(18)19)6-3-7(10(16)17)13-12-6/h1-3,15H,(H,12,13)(H,16,17).
What are the key properties of 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 328.08 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-nitrophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136998120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).