3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol

C8H13BrN4O4 — CID 68950310

IUPAC3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1c(Br)nn(CCCO)c1NCCO
InChIInChI=1S/C8H13BrN4O4/c9-7-6(13(16)17)8(10-2-5-15)12(11-7)3-1-4-14/h10,14-15H,1-5H2
InChIKeyZWWNFIPODZXWLI-UHFFFAOYSA-N
MW309.12 g/mol
LogP0.34
Rot. Bonds7

About 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol

3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol (PubChem CID 68950310) has the molecular formula C8H13BrN4O4 and a molecular weight of 309.12 g/mol. Its IUPAC name is 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol
PubChem CID68950310
Molecular FormulaC8H13BrN4O4
Molecular Weight309.12 g/mol
Exact Mass308.01
IUPAC Name3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1c(Br)nn(CCCO)c1NCCO
InChIInChI=1S/C8H13BrN4O4/c9-7-6(13(16)17)8(10-2-5-15)12(11-7)3-1-4-14/h10,14-15H,1-5H2
InChIKeyZWWNFIPODZXWLI-UHFFFAOYSA-N
XLogP0.34
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

CID 163359028
CID 163359028
CID 172636140
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CID 8178047
CID 8178047
CID 13007218
CID 13007218
CID 13007219
CID 13007219
CID 13007237
CID 13007237
CID 15391303
CID 15391303
CID 22918624
CID 22918624
CID 22918627
CID 22918627
CID 22918633
CID 22918633
CID 22918636
CID 22918636
CID 23104169
CID 23104169

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol?
The IUPAC name of 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol (CID 68950310) is 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol is O=[N+]([O-])c1c(Br)nn(CCCO)c1NCCO.
What is the InChIKey of 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol?
The InChIKey is ZWWNFIPODZXWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O4/c9-7-6(13(16)17)8(10-2-5-15)12(11-7)3-1-4-14/h10,14-15H,1-5H2.
What are the key properties of 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol?
3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol has a molecular weight of 309.12 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(2-hydroxyethylamino)-4-nitropyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 68950310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).