2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone

C10H9BrN4O3 — CID 61059738

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(C(=O)Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C10H9BrN4O3/c1-13-3-2-7(4-13)9(16)6-14-5-8(11)10(12-14)15(17)18/h2-5H,6H2,1H3
InChIKeyHHUYZTWNUCPZBK-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.78
Rot. Bonds4

About 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone

2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 61059738) has the molecular formula C10H9BrN4O3 and a molecular weight of 313.11 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID61059738
Molecular FormulaC10H9BrN4O3
Molecular Weight313.11 g/mol
Exact Mass311.99
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(C(=O)Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C10H9BrN4O3/c1-13-3-2-7(4-13)9(16)6-14-5-8(11)10(12-14)15(17)18/h2-5H,6H2,1H3
InChIKeyHHUYZTWNUCPZBK-UHFFFAOYSA-N
XLogP1.78
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.78
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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Related Compounds

methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 47300929
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 61059590
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
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2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 47300970
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778
1-(1-methylpyrrol-3-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 43798121
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
3-(4-bromo-3-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19567951
2-(4-bromo-3-nitropyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 1076666

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone (CID 61059738) is 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(C(=O)Cn2cc(Br)c([N+](=O)[O-])n2)c1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is HHUYZTWNUCPZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3/c1-13-3-2-7(4-13)9(16)6-14-5-8(11)10(12-14)15(17)18/h2-5H,6H2,1H3.
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone?
2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 313.11 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 61059738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).