4-isocyano-1H-pyrazol-5-amine

C4H4N4 — CID 21344679

IUPAC4-isocyano-1H-pyrazol-5-amine
SMILES[C-]#[N+]c1cn[nH]c1N
InChIInChI=1S/C4H4N4/c1-6-3-2-7-8-4(3)5/h2H,(H3,5,7,8)
InChIKeyLCVLDAYTLDURMN-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.54
Rot. Bonds

About 4-isocyano-1H-pyrazol-5-amine

4-isocyano-1H-pyrazol-5-amine (PubChem CID 21344679) has the molecular formula C4H4N4 and a molecular weight of 108.10 g/mol. Its IUPAC name is 4-isocyano-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-isocyano-1H-pyrazol-5-amine
PubChem CID21344679
Molecular FormulaC4H4N4
Molecular Weight108.10 g/mol
Exact Mass108.04
IUPAC Name4-isocyano-1H-pyrazol-5-amine
SMILES[C-]#[N+]c1cn[nH]c1N
InChIInChI=1S/C4H4N4/c1-6-3-2-7-8-4(3)5/h2H,(H3,5,7,8)
InChIKeyLCVLDAYTLDURMN-UHFFFAOYSA-N
XLogP0.54
TPSA59.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-1H-pyrazol-5-amine?
The IUPAC name of 4-isocyano-1H-pyrazol-5-amine (CID 21344679) is 4-isocyano-1H-pyrazol-5-amine.
What is the SMILES notation for 4-isocyano-1H-pyrazol-5-amine?
The canonical SMILES for 4-isocyano-1H-pyrazol-5-amine is [C-]#[N+]c1cn[nH]c1N.
What is the InChIKey of 4-isocyano-1H-pyrazol-5-amine?
The InChIKey is LCVLDAYTLDURMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4/c1-6-3-2-7-8-4(3)5/h2H,(H3,5,7,8).
What are the key properties of 4-isocyano-1H-pyrazol-5-amine?
4-isocyano-1H-pyrazol-5-amine has a molecular weight of 108.10 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1H-pyrazol-5-amine is sourced from PubChem (CID 21344679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).