3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol

C8H13BrN4O3 — CID 23158447

IUPAC3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol
SMILESCCNc1c([N+](=O)[O-])c(Br)nn1CCCO
InChIInChI=1S/C8H13BrN4O3/c1-2-10-8-6(13(15)16)7(9)11-12(8)4-3-5-14/h10,14H,2-5H2,1H3
InChIKeyJEBKKZNXYQNIQU-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.37
Rot. Bonds6

About 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol

3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol (PubChem CID 23158447) has the molecular formula C8H13BrN4O3 and a molecular weight of 293.12 g/mol. Its IUPAC name is 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol
PubChem CID23158447
Molecular FormulaC8H13BrN4O3
Molecular Weight293.12 g/mol
Exact Mass292.02
IUPAC Name3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol
SMILESCCNc1c([N+](=O)[O-])c(Br)nn1CCCO
InChIInChI=1S/C8H13BrN4O3/c1-2-10-8-6(13(15)16)7(9)11-12(8)4-3-5-14/h10,14H,2-5H2,1H3
InChIKeyJEBKKZNXYQNIQU-UHFFFAOYSA-N
XLogP1.37
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.37
H-Bond Donors ≤ 52
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 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol?
The IUPAC name of 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol (CID 23158447) is 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol is CCNc1c([N+](=O)[O-])c(Br)nn1CCCO.
What is the InChIKey of 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol?
The InChIKey is JEBKKZNXYQNIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O3/c1-2-10-8-6(13(15)16)7(9)11-12(8)4-3-5-14/h10,14H,2-5H2,1H3.
What are the key properties of 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol?
3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol has a molecular weight of 293.12 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 23158447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).