N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide

C11H10BrN5O3 — CID 844555

IUPACN-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cn2)n1
InChIInChI=1S/C11H10BrN5O3/c1-2-16-6-8(17(19)20)10(15-16)11(18)14-9-4-3-7(12)5-13-9/h3-6H,2H2,1H3,(H,13,14,18)
InChIKeyBGDYMHYJKFPRND-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.22
Rot. Bonds4

About N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide

N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 844555) has the molecular formula C11H10BrN5O3 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID844555
Molecular FormulaC11H10BrN5O3
Molecular Weight340.14 g/mol
Exact Mass339.00
IUPAC NameN-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cn2)n1
InChIInChI=1S/C11H10BrN5O3/c1-2-16-6-8(17(19)20)10(15-16)11(18)14-9-4-3-7(12)5-13-9/h3-6H,2H2,1H3,(H,13,14,18)
InChIKeyBGDYMHYJKFPRND-UHFFFAOYSA-N
XLogP2.22
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide (CID 844555) is N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cn2)n1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is BGDYMHYJKFPRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O3/c1-2-16-6-8(17(19)20)10(15-16)11(18)14-9-4-3-7(12)5-13-9/h3-6H,2H2,1H3,(H,13,14,18).
What are the key properties of N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 340.14 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 844555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).