2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol

C9H16N4O4 — CID 107866244

IUPAC2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O4/c1-3-9(5-14,6-15)10-8-7(13(16)17)4-12(2)11-8/h4,14-15H,3,5-6H2,1-2H3,(H,10,11)
InChIKeyDQRGUWZBXDAFLA-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.13
Rot. Bonds6

About 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol

2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol (PubChem CID 107866244) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol
PubChem CID107866244
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC Name2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol
SMILESCCC(CO)(CO)Nc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O4/c1-3-9(5-14,6-15)10-8-7(13(16)17)4-12(2)11-8/h4,14-15H,3,5-6H2,1-2H3,(H,10,11)
InChIKeyDQRGUWZBXDAFLA-UHFFFAOYSA-N
XLogP-0.13
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.13
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

3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol
CID 103080149
5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
2-ethyl-2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80918744
2-ethyl-2-[(5-methyl-4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866269
2-N,2-N,2-trimethyl-1-N-(1-methyl-4-nitropyrazol-3-yl)propane-1,2-diamine
CID 103079835
1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol
CID 103079975
2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
CID 103079907
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
CID 103080213
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-propan-2-ylpropanamide
CID 103080080
2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
CID 107866016

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol (CID 107866244) is 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol is CCC(CO)(CO)Nc1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol?
The InChIKey is DQRGUWZBXDAFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4/c1-3-9(5-14,6-15)10-8-7(13(16)17)4-12(2)11-8/h4,14-15H,3,5-6H2,1-2H3,(H,10,11).
What are the key properties of 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol?
2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol has a molecular weight of 244.25 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1-methyl-4-nitropyrazol-3-yl)amino]propane-1,3-diol is sourced from PubChem (CID 107866244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).