2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol

C11H20N4O5 — CID 65313152

IUPAC2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol
SMILESCc1nn(CC(O)CNC(CO)CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O5/c1-7-11(15(19)20)8(2)14(13-7)4-10(18)3-12-9(5-16)6-17/h9-10,12,16-18H,3-6H2,1-2H3
InChIKeyOEYTXWINWCLJOU-UHFFFAOYSA-N
MW288.30 g/mol
LogP-1.29
Rot. Bonds8

About 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol

2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol (PubChem CID 65313152) has the molecular formula C11H20N4O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol
PubChem CID65313152
Molecular FormulaC11H20N4O5
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol
SMILESCc1nn(CC(O)CNC(CO)CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O5/c1-7-11(15(19)20)8(2)14(13-7)4-10(18)3-12-9(5-16)6-17/h9-10,12,16-18H,3-6H2,1-2H3
InChIKeyOEYTXWINWCLJOU-UHFFFAOYSA-N
XLogP-1.29
TPSA133.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(pentan-3-ylamino)propan-2-ol
CID 63944874
3-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,2-diol
CID 66168892
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 63944877
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(1-methylcyclopentyl)amino]propan-2-ol
CID 63944681
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 63946255
4-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]butan-2-ol
CID 64912073
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188286
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760383
1-(cyclopentyloxyamino)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 83231815
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol (CID 65313152) is 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol is Cc1nn(CC(O)CNC(CO)CO)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol?
The InChIKey is OEYTXWINWCLJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O5/c1-7-11(15(19)20)8(2)14(13-7)4-10(18)3-12-9(5-16)6-17/h9-10,12,16-18H,3-6H2,1-2H3.
What are the key properties of 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol?
2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol has a molecular weight of 288.30 g/mol, XLogP of -1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,3-diol is sourced from PubChem (CID 65313152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).