3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol

C12H22N4O4 — CID 103911913

IUPAC3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H22N4O4/c1-11(2,12(3,4)18)13-6-10(17)8-15-7-9(5-14-15)16(19)20/h5,7,10,13,17-18H,6,8H2,1-4H3
InChIKeyPJBYVNABDHWBPY-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.29
Rot. Bonds7

About 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol

3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol (PubChem CID 103911913) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
PubChem CID103911913
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H22N4O4/c1-11(2,12(3,4)18)13-6-10(17)8-15-7-9(5-14-15)16(19)20/h5,7,10,13,17-18H,6,8H2,1-4H3
InChIKeyPJBYVNABDHWBPY-UHFFFAOYSA-N
XLogP0.29
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.29
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

1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-[(1,3-dimethylpyrazol-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102805416
1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol
CID 111496493

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol (CID 103911913) is 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)NCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol?
The InChIKey is PJBYVNABDHWBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c1-11(2,12(3,4)18)13-6-10(17)8-15-7-9(5-14-15)16(19)20/h5,7,10,13,17-18H,6,8H2,1-4H3.
What are the key properties of 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol?
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol has a molecular weight of 286.33 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 103911913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).