1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol

C11H20N4O4 — CID 104760165

IUPAC1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
SMILESCC(C)OCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H20N4O4/c1-9(2)19-4-3-12-6-11(16)8-14-7-10(5-13-14)15(17)18/h5,7,9,11-12,16H,3-4,6,8H2,1-2H3
InChIKeyXYJWLMSHQXBGIK-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.17
Rot. Bonds9

About 1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol

1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol (PubChem CID 104760165) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
PubChem CID104760165
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
SMILESCC(C)OCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H20N4O4/c1-9(2)19-4-3-12-6-11(16)8-14-7-10(5-13-14)15(17)18/h5,7,9,11-12,16H,3-4,6,8H2,1-2H3
InChIKeyXYJWLMSHQXBGIK-UHFFFAOYSA-N
XLogP0.17
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.17
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-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 106045624
1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 115663099
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62845026
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19564176
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 64604238

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol?
The IUPAC name of 1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol (CID 104760165) is 1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol is CC(C)OCCNCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol?
The InChIKey is XYJWLMSHQXBGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-9(2)19-4-3-12-6-11(16)8-14-7-10(5-13-14)15(17)18/h5,7,9,11-12,16H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol?
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol has a molecular weight of 272.31 g/mol, XLogP of 0.17, 9 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-propan-2-yloxyethylamino)propan-2-ol is sourced from PubChem (CID 104760165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).