2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol

C6H9BrN4O3 — CID 22918624

IUPAC2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
SMILESCn1nc(Br)c([N+](=O)[O-])c1NCCO
InChIInChI=1S/C6H9BrN4O3/c1-10-6(8-2-3-12)4(11(13)14)5(7)9-10/h8,12H,2-3H2,1H3
InChIKeyFLEOKCHVPHOOEG-UHFFFAOYSA-N
MW265.07 g/mol
LogP0.50
Rot. Bonds4

About 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol

2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol (PubChem CID 22918624) has the molecular formula C6H9BrN4O3 and a molecular weight of 265.07 g/mol. Its IUPAC name is 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
PubChem CID22918624
Molecular FormulaC6H9BrN4O3
Molecular Weight265.07 g/mol
Exact Mass263.99
IUPAC Name2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
SMILESCn1nc(Br)c([N+](=O)[O-])c1NCCO
InChIInChI=1S/C6H9BrN4O3/c1-10-6(8-2-3-12)4(11(13)14)5(7)9-10/h8,12H,2-3H2,1H3
InChIKeyFLEOKCHVPHOOEG-UHFFFAOYSA-N
XLogP0.50
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.07
LogP ≤ 50.50
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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Related Compounds

2-{[3-Bromo-4-nitro-1-(thietan-3-yl)-1h-pyrazol-5-yl]amino}ethan-1-ol
CID 163359028
2-(3,5-Diamino-4-nitropyrazol-1-yl)ethanol
CID 8178047
3-bromo-N,1-diethyl-4-nitropyrazol-5-amine
CID 13007218
1-(5-bromo-2-ethyl-4-nitro-2H-pyrazol-3-ylamino)propan-2-ol
CID 13007219
1-[5-bromo-2-(2-hydroxyethyl)-4-nitro-2H-pyrazol-3-yl]pyrrolidin-3-ol
CID 13007237
2-[(1-Methyl-3,5-dinitropyrazol-4-yl)amino]ethanol
CID 15391303
3-Bromo-1-(2'hydroxyethyl)-5-methylamino-4-nitropyrazole
CID 22918627
3-Bromo-1-(2'-hydroxyethyl)-5-(2'-hydroxyethyl)amino-4-nitropyrazole
CID 22918633
3-Bromo-5-tert-butylamino-1-methyl-4-nitropyrazole
CID 22918636
3-Bromo-1-methyl-5-methylamino-4-nitropyrazole
CID 22918640
3-(3-Bromo-4-nitro-5-pyrrolidin-1-ylpyrazol-1-yl)propan-1-ol
CID 23104169
3-[3-Bromo-5-(ethylamino)-4-nitropyrazol-1-yl]propyl methanesulfonate
CID 23158419

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol?
The IUPAC name of 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol (CID 22918624) is 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol.
What is the SMILES notation for 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol?
The canonical SMILES for 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol is Cn1nc(Br)c([N+](=O)[O-])c1NCCO.
What is the InChIKey of 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol?
The InChIKey is FLEOKCHVPHOOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O3/c1-10-6(8-2-3-12)4(11(13)14)5(7)9-10/h8,12H,2-3H2,1H3.
What are the key properties of 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol?
2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol has a molecular weight of 265.07 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-1-methyl-4-nitropyrazol-5-yl)amino]ethanol is sourced from PubChem (CID 22918624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).