1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid

C10H7BrN4O4 — CID 79523815

IUPAC1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ncc([N+](=O)[O-])cc2Br)cc1C(=O)O
InChIInChI=1S/C10H7BrN4O4/c1-5-7(10(16)17)4-14(13-5)9-8(11)2-6(3-12-9)15(18)19/h2-4H,1H3,(H,16,17)
InChIKeyCWKXUDHMAMSAQO-UHFFFAOYSA-N
MW327.09 g/mol
LogP1.94
Rot. Bonds3

About 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid

1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 79523815) has the molecular formula C10H7BrN4O4 and a molecular weight of 327.09 g/mol. Its IUPAC name is 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid
PubChem CID79523815
Molecular FormulaC10H7BrN4O4
Molecular Weight327.09 g/mol
Exact Mass325.97
IUPAC Name1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ncc([N+](=O)[O-])cc2Br)cc1C(=O)O
InChIInChI=1S/C10H7BrN4O4/c1-5-7(10(16)17)4-14(13-5)9-8(11)2-6(3-12-9)15(18)19/h2-4H,1H3,(H,16,17)
InChIKeyCWKXUDHMAMSAQO-UHFFFAOYSA-N
XLogP1.94
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.09
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid
CID 112649664
3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 43324378
3-bromo-2-(3,5-dimethylpyrazol-1-yl)-5-nitropyridine
CID 79523372
3-bromo-5-nitro-2-(triazol-1-yl)pyridine
CID 133054234
2-[4-(3-bromo-5-nitro-2-pyridinyl)piperazin-1-yl]acetic acid
CID 79535035
(2R)-1-(3-bromo-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120965048
1-(3-bromo-5-nitro-2-pyridinyl)piperidin-4-ol
CID 79523536
4-[(3-bromo-5-nitro-2-oxo-1-pyridinyl)methyl]pyrimidine-5-carboxylic acid
CID 102974045
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-5-nitropyridine
CID 62475881
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
1-(3-bromo-5-nitro-2-pyridinyl)-3,5-dimethylpiperazine
CID 79535406

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid (CID 79523815) is 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2ncc([N+](=O)[O-])cc2Br)cc1C(=O)O.
What is the InChIKey of 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is CWKXUDHMAMSAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O4/c1-5-7(10(16)17)4-14(13-5)9-8(11)2-6(3-12-9)15(18)19/h2-4H,1H3,(H,16,17).
What are the key properties of 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid?
1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 327.09 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 79523815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).