1-(nitromethyl)pyrazol-4-amine

C4H6N4O2 — CID 175963511

IUPAC1-(nitromethyl)pyrazol-4-amine
SMILESNc1cnn(C[N+](=O)[O-])c1
InChIInChI=1S/C4H6N4O2/c5-4-1-6-7(2-4)3-8(9)10/h1-2H,3,5H2
InChIKeyXRAOYGBVVFORFB-UHFFFAOYSA-N
MW142.12 g/mol
LogP-0.30
Rot. Bonds2

About 1-(nitromethyl)pyrazol-4-amine

1-(nitromethyl)pyrazol-4-amine (PubChem CID 175963511) has the molecular formula C4H6N4O2 and a molecular weight of 142.12 g/mol. Its IUPAC name is 1-(nitromethyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-(nitromethyl)pyrazol-4-amine
PubChem CID175963511
Molecular FormulaC4H6N4O2
Molecular Weight142.12 g/mol
Exact Mass142.05
IUPAC Name1-(nitromethyl)pyrazol-4-amine
SMILESNc1cnn(C[N+](=O)[O-])c1
InChIInChI=1S/C4H6N4O2/c5-4-1-6-7(2-4)3-8(9)10/h1-2H,3,5H2
InChIKeyXRAOYGBVVFORFB-UHFFFAOYSA-N
XLogP-0.30
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.12
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(nitromethyl)pyrazol-4-amine?
The IUPAC name of 1-(nitromethyl)pyrazol-4-amine (CID 175963511) is 1-(nitromethyl)pyrazol-4-amine.
What is the SMILES notation for 1-(nitromethyl)pyrazol-4-amine?
The canonical SMILES for 1-(nitromethyl)pyrazol-4-amine is Nc1cnn(C[N+](=O)[O-])c1.
What is the InChIKey of 1-(nitromethyl)pyrazol-4-amine?
The InChIKey is XRAOYGBVVFORFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2/c5-4-1-6-7(2-4)3-8(9)10/h1-2H,3,5H2.
What are the key properties of 1-(nitromethyl)pyrazol-4-amine?
1-(nitromethyl)pyrazol-4-amine has a molecular weight of 142.12 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(nitromethyl)pyrazol-4-amine is sourced from PubChem (CID 175963511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).