4-isocyano-1-methylpyrazol-5-amine

C5H6N4 — CID 20819206

IUPAC4-isocyano-1-methylpyrazol-5-amine
SMILES[C-]#[N+]c1cnn(C)c1N
InChIInChI=1S/C5H6N4/c1-7-4-3-8-9(2)5(4)6/h3H,6H2,2H3
InChIKeyVISAMLGERRWBHS-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.55
Rot. Bonds

About 4-isocyano-1-methylpyrazol-5-amine

4-isocyano-1-methylpyrazol-5-amine (PubChem CID 20819206) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 4-isocyano-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-isocyano-1-methylpyrazol-5-amine
PubChem CID20819206
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name4-isocyano-1-methylpyrazol-5-amine
SMILES[C-]#[N+]c1cnn(C)c1N
InChIInChI=1S/C5H6N4/c1-7-4-3-8-9(2)5(4)6/h3H,6H2,2H3
InChIKeyVISAMLGERRWBHS-UHFFFAOYSA-N
XLogP0.55
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-1-methylpyrazol-5-amine?
The IUPAC name of 4-isocyano-1-methylpyrazol-5-amine (CID 20819206) is 4-isocyano-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-isocyano-1-methylpyrazol-5-amine?
The canonical SMILES for 4-isocyano-1-methylpyrazol-5-amine is [C-]#[N+]c1cnn(C)c1N.
What is the InChIKey of 4-isocyano-1-methylpyrazol-5-amine?
The InChIKey is VISAMLGERRWBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4/c1-7-4-3-8-9(2)5(4)6/h3H,6H2,2H3.
What are the key properties of 4-isocyano-1-methylpyrazol-5-amine?
4-isocyano-1-methylpyrazol-5-amine has a molecular weight of 122.13 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1-methylpyrazol-5-amine is sourced from PubChem (CID 20819206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).