4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide

C12H11BrN4O3 — CID 35522789

IUPAC4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN4O3/c1-2-16-11(10(13)7-14-16)12(18)15-8-4-3-5-9(6-8)17(19)20/h3-7H,2H2,1H3,(H,15,18)
InChIKeyCSOGLHHLIUQUBG-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.83
Rot. Bonds4

About 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide

4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 35522789) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide
PubChem CID35522789
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN4O3/c1-2-16-11(10(13)7-14-16)12(18)15-8-4-3-5-9(6-8)17(19)20/h3-7H,2H2,1H3,(H,15,18)
InChIKeyCSOGLHHLIUQUBG-UHFFFAOYSA-N
XLogP2.83
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.83
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

2-ethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 19578896
4-bromo-N-(4-bromophenyl)-1-ethylpyrazole-5-carboxamide
CID 35522791
4-bromo-N-(4-cyanophenyl)-1-ethylpyrazole-5-carboxamide
CID 39854861
4-bromo-1-ethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476743
4-bromo-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-ethylpyrazole-5-carboxamide
CID 19476787
1-ethyl-N-(2-hydroxy-4-nitrophenyl)-4-nitropyrazole-5-carboxamide
CID 19476589
(E)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 19322983
4-(ethylamino)-N-(3-nitrophenyl)pyridine-2-carboxamide
CID 62166120
2-ethyl-N-[3-[(4-nitrobenzoyl)amino]phenyl]pyrazole-3-carboxamide
CID 4865698
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
2-ethyl-N-[3-[3-(4-nitropyrazol-1-yl)propanoylamino]phenyl]pyrazole-3-carboxamide
CID 19555628

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide (CID 35522789) is 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is CSOGLHHLIUQUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-2-16-11(10(13)7-14-16)12(18)15-8-4-3-5-9(6-8)17(19)20/h3-7H,2H2,1H3,(H,15,18).
What are the key properties of 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide?
4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 339.15 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(3-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 35522789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).