N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine

C8H14N4O3 — CID 43533029

IUPACN-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOCCNc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C8H14N4O3/c1-6-7(12(13)14)8(11(2)10-6)9-4-5-15-3/h9H,4-5H2,1-3H3
InChIKeyZZUYRBWQGXYOSN-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.70
Rot. Bonds5

About N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine

N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 43533029) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID43533029
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC NameN-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCOCCNc1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C8H14N4O3/c1-6-7(12(13)14)8(11(2)10-6)9-4-5-15-3/h9H,4-5H2,1-3H3
InChIKeyZZUYRBWQGXYOSN-UHFFFAOYSA-N
XLogP0.70
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine (CID 43533029) is N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine is COCCNc1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is ZZUYRBWQGXYOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-6-7(12(13)14)8(11(2)10-6)9-4-5-15-3/h9H,4-5H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 214.22 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 43533029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).