N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide

C12H11BrN4O3 — CID 19580041

IUPACN-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cccc(Br)c2)n1
InChIInChI=1S/C12H11BrN4O3/c1-2-16-7-10(17(19)20)11(15-16)12(18)14-9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H,14,18)
InChIKeyYSPYXXCGUQAIHF-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.83
Rot. Bonds4

About N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide

N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19580041) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID19580041
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC NameN-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2cccc(Br)c2)n1
InChIInChI=1S/C12H11BrN4O3/c1-2-16-7-10(17(19)20)11(15-16)12(18)14-9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H,14,18)
InChIKeyYSPYXXCGUQAIHF-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

1-ethyl-N-(3-hydroxyphenyl)-4-nitropyrazole-3-carboxamide
CID 19263239
1-ethyl-4-nitro-N-pyridin-2-ylpyrazole-3-carboxamide
CID 832033
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264027
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263174
N-(3-bromophenyl)-1-ethylpyrazole-3-carboxamide
CID 6466747
1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 841663
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263192
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 843698
3-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 34655216
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide (CID 19580041) is N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2cccc(Br)c2)n1.
What is the InChIKey of N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is YSPYXXCGUQAIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-2-16-7-10(17(19)20)11(15-16)12(18)14-9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H,14,18).
What are the key properties of N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide?
N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-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 N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19580041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).