2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone

C10H13BrN4O3 — CID 47061719

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)N1CCCCC1
InChIInChI=1S/C10H13BrN4O3/c11-8-6-14(12-10(8)15(17)18)7-9(16)13-4-2-1-3-5-13/h6H,1-5,7H2
InChIKeyCXDNLRXIPBVNDG-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.57
Rot. Bonds3

About 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone

2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone (PubChem CID 47061719) has the molecular formula C10H13BrN4O3 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
PubChem CID47061719
Molecular FormulaC10H13BrN4O3
Molecular Weight317.14 g/mol
Exact Mass316.02
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)N1CCCCC1
InChIInChI=1S/C10H13BrN4O3/c11-8-6-14(12-10(8)15(17)18)7-9(16)13-4-2-1-3-5-13/h6H,1-5,7H2
InChIKeyCXDNLRXIPBVNDG-UHFFFAOYSA-N
XLogP1.57
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.57
H-Bond Donors ≤ 50
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-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 47300970
4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107345809
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
2-(4-bromo-3-nitropyrazol-1-yl)-N-(1-cyanocycloheptyl)acetamide
CID 55874672
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2-methylcyclohexyl)acetamide
CID 47061724
3-(4-bromo-3-nitropyrazol-1-yl)-1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560206
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 61059738
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 61059590
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone (CID 47061719) is 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone is O=C(Cn1cc(Br)c([N+](=O)[O-])n1)N1CCCCC1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone?
The InChIKey is CXDNLRXIPBVNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O3/c11-8-6-14(12-10(8)15(17)18)7-9(16)13-4-2-1-3-5-13/h6H,1-5,7H2.
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone?
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone has a molecular weight of 317.14 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 47061719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).