2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol

C6H9N5O5 — CID 15391303

IUPAC2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol
SMILESCn1nc([N+](=O)[O-])c(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C6H9N5O5/c1-9-6(11(15)16)4(7-2-3-12)5(8-9)10(13)14/h7,12H,2-3H2,1H3
InChIKeyIMYDKNVVTSGOIX-UHFFFAOYSA-N
MW231.17 g/mol
LogP-0.36
Rot. Bonds5

About 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol

2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol (PubChem CID 15391303) has the molecular formula C6H9N5O5 and a molecular weight of 231.17 g/mol. Its IUPAC name is 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol
PubChem CID15391303
Molecular FormulaC6H9N5O5
Molecular Weight231.17 g/mol
Exact Mass231.06
IUPAC Name2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol
SMILESCn1nc([N+](=O)[O-])c(NCCO)c1[N+](=O)[O-]
InChIInChI=1S/C6H9N5O5/c1-9-6(11(15)16)4(7-2-3-12)5(8-9)10(13)14/h7,12H,2-3H2,1H3
InChIKeyIMYDKNVVTSGOIX-UHFFFAOYSA-N
XLogP-0.36
TPSA136.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol?
The IUPAC name of 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol (CID 15391303) is 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol.
What is the SMILES notation for 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol?
The canonical SMILES for 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol is Cn1nc([N+](=O)[O-])c(NCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol?
The InChIKey is IMYDKNVVTSGOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O5/c1-9-6(11(15)16)4(7-2-3-12)5(8-9)10(13)14/h7,12H,2-3H2,1H3.
What are the key properties of 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol?
2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol has a molecular weight of 231.17 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3,5-dinitropyrazol-4-yl)amino]ethanol is sourced from PubChem (CID 15391303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).