4-bromo-1-methyl-5-nitropyrazole-3-carboxylate

C5H3BrN3O4- — CID 4559483

IUPAC4-bromo-1-methyl-5-nitropyrazole-3-carboxylate
SMILESCn1nc(C(=O)[O-])c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C5H4BrN3O4/c1-8-4(9(12)13)2(6)3(7-8)5(10)11/h1H3,(H,10,11)/p-1
InChIKeyFXVAFLWTYAMIKF-UHFFFAOYSA-M
MW249.00 g/mol
LogP-0.55
Rot. Bonds2

About 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate

4-bromo-1-methyl-5-nitropyrazole-3-carboxylate (PubChem CID 4559483) has the molecular formula C5H3BrN3O4- and a molecular weight of 249.00 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Name4-bromo-1-methyl-5-nitropyrazole-3-carboxylate
PubChem CID4559483
Molecular FormulaC5H3BrN3O4-
Molecular Weight249.00 g/mol
Exact Mass247.93
IUPAC Name4-bromo-1-methyl-5-nitropyrazole-3-carboxylate
SMILESCn1nc(C(=O)[O-])c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C5H4BrN3O4/c1-8-4(9(12)13)2(6)3(7-8)5(10)11/h1H3,(H,10,11)/p-1
InChIKeyFXVAFLWTYAMIKF-UHFFFAOYSA-M
XLogP-0.55
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.00
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate?
The IUPAC name of 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate (CID 4559483) is 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate.
What is the SMILES notation for 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate?
The canonical SMILES for 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate is Cn1nc(C(=O)[O-])c(Br)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate?
The InChIKey is FXVAFLWTYAMIKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4BrN3O4/c1-8-4(9(12)13)2(6)3(7-8)5(10)11/h1H3,(H,10,11)/p-1.
What are the key properties of 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate?
4-bromo-1-methyl-5-nitropyrazole-3-carboxylate has a molecular weight of 249.00 g/mol, XLogP of -0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-nitropyrazole-3-carboxylate is sourced from PubChem (CID 4559483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).