1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol

C12H22N4O4 — CID 111496493

IUPAC1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol
SMILESCCN(CC(O)Cn1cc([N+](=O)[O-])cn1)CC(C)(C)O
InChIInChI=1S/C12H22N4O4/c1-4-14(9-12(2,3)18)7-11(17)8-15-6-10(5-13-15)16(19)20/h5-6,11,17-18H,4,7-9H2,1-3H3
InChIKeyMDLOGPDHMWVTBR-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.25
Rot. Bonds8

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

1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol (PubChem CID 111496493) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol
PubChem CID111496493
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol
SMILESCCN(CC(O)Cn1cc([N+](=O)[O-])cn1)CC(C)(C)O
InChIInChI=1S/C12H22N4O4/c1-4-14(9-12(2,3)18)7-11(17)8-15-6-10(5-13-15)16(19)20/h5-6,11,17-18H,4,7-9H2,1-3H3
InChIKeyMDLOGPDHMWVTBR-UHFFFAOYSA-N
XLogP0.25
TPSA104.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.25
H-Bond Donors ≤ 52
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-Hydroxyethyl-4-nitropyrazole
CID 162055
1,1,1-Trifluoro-2-methyl-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 139348812
1,1,3-Trifluoro-2-methyl-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 175454632
(S)-3-(4-Nitro-pyrazol-1-yl)-propane-1,2-diol
CID 12151831
N-[2,2-bis(methoxy-nno-azoxy)ethyl]-4-nitropyrazole
CID 138376434
1-(4-Nitropyrazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60900943
1-(4-Nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-(4-Nitropyrazol-1-yl)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 63827698
1,1,1-Trifluoro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 63899609
1-(4-Nitropyrazol-1-yl)-3-(2,2,2-trifluoroethoxyamino)propan-2-ol
CID 82722853
1,1,1-Trifluoro-3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]propan-2-ol
CID 105644847
1,1-Difluoro-3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]propan-2-ol
CID 105645277

Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol (CID 111496493) is 1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol is CCN(CC(O)Cn1cc([N+](=O)[O-])cn1)CC(C)(C)O.
What is the InChIKey of 1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol?
The InChIKey is MDLOGPDHMWVTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4/c1-4-14(9-12(2,3)18)7-11(17)8-15-6-10(5-13-15)16(19)20/h5-6,11,17-18H,4,7-9H2,1-3H3.
What are the key properties of 1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol?
1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol has a molecular weight of 286.33 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 111496493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).