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

C8H13BrN4O3 — CID 13007219

IUPAC1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol
SMILESCCn1nc(Br)c([N+](=O)[O-])c1NCC(C)O
InChIInChI=1S/C8H13BrN4O3/c1-3-12-8(10-4-5(2)14)6(13(15)16)7(9)11-12/h5,10,14H,3-4H2,1-2H3
InChIKeyVDEXBGGSUPLARH-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.37
Rot. Bonds5

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

1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol (PubChem CID 13007219) has the molecular formula C8H13BrN4O3 and a molecular weight of 293.12 g/mol. Its IUPAC name is 1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol
PubChem CID13007219
Molecular FormulaC8H13BrN4O3
Molecular Weight293.12 g/mol
Exact Mass292.02
IUPAC Name1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol
SMILESCCn1nc(Br)c([N+](=O)[O-])c1NCC(C)O
InChIInChI=1S/C8H13BrN4O3/c1-3-12-8(10-4-5(2)14)6(13(15)16)7(9)11-12/h5,10,14H,3-4H2,1-2H3
InChIKeyVDEXBGGSUPLARH-UHFFFAOYSA-N
XLogP1.37
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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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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-(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-5-(2'-hydroxyethyl)amino-1-methyl-4-nitropyrazole
CID 22918624
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-(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
3-[3-Bromo-4-nitro-5-(propan-2-ylamino)pyrazol-1-yl]propan-1-ol
CID 23158443

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol?
The IUPAC name of 1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol (CID 13007219) is 1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol is CCn1nc(Br)c([N+](=O)[O-])c1NCC(C)O.
What is the InChIKey of 1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol?
The InChIKey is VDEXBGGSUPLARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O3/c1-3-12-8(10-4-5(2)14)6(13(15)16)7(9)11-12/h5,10,14H,3-4H2,1-2H3.
What are the key properties of 1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol?
1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol has a molecular weight of 293.12 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-1-ethyl-4-nitropyrazol-5-yl)amino]propan-2-ol is sourced from PubChem (CID 13007219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).