4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid

C8H10BrN3O4 — CID 25220761

IUPAC4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid
SMILESCc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)O
InChIInChI=1S/C8H10BrN3O4/c1-5-7(9)8(12(15)16)10-11(5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)
InChIKeyURSLCWIGOHLECM-UHFFFAOYSA-N
MW292.09 g/mol
LogP1.73
Rot. Bonds5

About 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid

4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid (PubChem CID 25220761) has the molecular formula C8H10BrN3O4 and a molecular weight of 292.09 g/mol. Its IUPAC name is 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid
PubChem CID25220761
Molecular FormulaC8H10BrN3O4
Molecular Weight292.09 g/mol
Exact Mass290.99
IUPAC Name4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid
SMILESCc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)O
InChIInChI=1S/C8H10BrN3O4/c1-5-7(9)8(12(15)16)10-11(5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14)
InChIKeyURSLCWIGOHLECM-UHFFFAOYSA-N
XLogP1.73
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 51.73
H-Bond Donors ≤ 51
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

5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide
CID 19529721
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528628
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529747
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 19529547
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1082042
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 17082915
4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one
CID 10546087
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 1101534
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19529556

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid?
The IUPAC name of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid (CID 25220761) is 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid is Cc1c(Br)c([N+](=O)[O-])nn1CCCC(=O)O.
What is the InChIKey of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid?
The InChIKey is URSLCWIGOHLECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O4/c1-5-7(9)8(12(15)16)10-11(5)4-2-3-6(13)14/h2-4H2,1H3,(H,13,14).
What are the key properties of 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid?
4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid has a molecular weight of 292.09 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-methyl-3-nitropyrazol-1-yl)butanoic acid is sourced from PubChem (CID 25220761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).