2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride

C6H11ClN4O3 — CID 75539428

IUPAC2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride
SMILESCOc1nn(CCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C6H10N4O3.ClH/c1-13-6-5(10(11)12)4-9(8-6)3-2-7;/h4H,2-3,7H2,1H3;1H
InChIKeyRLQOXKOFFDHNSS-UHFFFAOYSA-N
MW222.63 g/mol
LogP0.18
Rot. Bonds4

About 2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride

2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride (PubChem CID 75539428) has the molecular formula C6H11ClN4O3 and a molecular weight of 222.63 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride
PubChem CID75539428
Molecular FormulaC6H11ClN4O3
Molecular Weight222.63 g/mol
Exact Mass222.05
IUPAC Name2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride
SMILESCOc1nn(CCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C6H10N4O3.ClH/c1-13-6-5(10(11)12)4-9(8-6)3-2-7;/h4H,2-3,7H2,1H3;1H
InChIKeyRLQOXKOFFDHNSS-UHFFFAOYSA-N
XLogP0.18
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride?
The IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride (CID 75539428) is 2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride?
The canonical SMILES for 2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride is COc1nn(CCN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride?
The InChIKey is RLQOXKOFFDHNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O3.ClH/c1-13-6-5(10(11)12)4-9(8-6)3-2-7;/h4H,2-3,7H2,1H3;1H.
What are the key properties of 2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride?
2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride has a molecular weight of 222.63 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitropyrazol-1-yl)ethanamine;hydrochloride is sourced from PubChem (CID 75539428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).