4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid

C8H10BrN3O4 — CID 19619927

IUPAC4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid
SMILESCCCCn1nc([N+](=O)[O-])c(Br)c1C(=O)O
InChIInChI=1S/C8H10BrN3O4/c1-2-3-4-11-6(8(13)14)5(9)7(10-11)12(15)16/h2-4H2,1H3,(H,13,14)
InChIKeyMWOUKUYJXYZNNO-UHFFFAOYSA-N
MW292.09 g/mol
LogP2.05
Rot. Bonds5

About 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid

4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid (PubChem CID 19619927) has the molecular formula C8H10BrN3O4 and a molecular weight of 292.09 g/mol. Its IUPAC name is 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid
PubChem CID19619927
Molecular FormulaC8H10BrN3O4
Molecular Weight292.09 g/mol
Exact Mass290.99
IUPAC Name4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid
SMILESCCCCn1nc([N+](=O)[O-])c(Br)c1C(=O)O
InChIInChI=1S/C8H10BrN3O4/c1-2-3-4-11-6(8(13)14)5(9)7(10-11)12(15)16/h2-4H2,1H3,(H,13,14)
InChIKeyMWOUKUYJXYZNNO-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid (CID 19619927) is 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid is CCCCn1nc([N+](=O)[O-])c(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid?
The InChIKey is MWOUKUYJXYZNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O4/c1-2-3-4-11-6(8(13)14)5(9)7(10-11)12(15)16/h2-4H2,1H3,(H,13,14).
What are the key properties of 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid?
4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid has a molecular weight of 292.09 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-butyl-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 19619927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).