1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol

C12H20N4O4 — CID 61039617

IUPAC1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCCC2CCCO2)c1
InChIInChI=1S/C12H20N4O4/c17-11(7-13-4-3-12-2-1-5-20-12)9-15-8-10(6-14-15)16(18)19/h6,8,11-13,17H,1-5,7,9H2
InChIKeyDKWXZPXETKEZEP-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.31
Rot. Bonds8

About 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol

1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol (PubChem CID 61039617) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
PubChem CID61039617
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNCCC2CCCO2)c1
InChIInChI=1S/C12H20N4O4/c17-11(7-13-4-3-12-2-1-5-20-12)9-15-8-10(6-14-15)16(18)19/h6,8,11-13,17H,1-5,7,9H2
InChIKeyDKWXZPXETKEZEP-UHFFFAOYSA-N
XLogP0.31
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
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1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60897516
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
CID 66006120
1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 115663099
1-(4-nitropyrazol-1-yl)-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61474064
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol (CID 61039617) is 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNCCC2CCCO2)c1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol?
The InChIKey is DKWXZPXETKEZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c17-11(7-13-4-3-12-2-1-5-20-12)9-15-8-10(6-14-15)16(18)19/h6,8,11-13,17H,1-5,7,9H2.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol has a molecular weight of 284.32 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 61039617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).