1-deuterio-4-isocyanopyrazol-5-amine

C4H4N4 — CID 88853582

IUPAC1-deuterio-4-isocyanopyrazol-5-amine
SMILES[2H]n1ncc([N+]#[C-])c1N
InChIInChI=1S/C4H4N4/c1-6-3-2-7-8-4(3)5/h2H,(H3,5,7,8)/i/hD
InChIKeyLCVLDAYTLDURMN-DYCDLGHISA-N
MW109.11 g/mol
LogP0.54
Rot. Bonds

About 1-deuterio-4-isocyanopyrazol-5-amine

1-deuterio-4-isocyanopyrazol-5-amine (PubChem CID 88853582) has the molecular formula C4H4N4 and a molecular weight of 109.11 g/mol. Its IUPAC name is 1-deuterio-4-isocyanopyrazol-5-amine.

Molecular Properties

Compound Name1-deuterio-4-isocyanopyrazol-5-amine
PubChem CID88853582
Molecular FormulaC4H4N4
Molecular Weight109.11 g/mol
Exact Mass109.05
IUPAC Name1-deuterio-4-isocyanopyrazol-5-amine
SMILES[2H]n1ncc([N+]#[C-])c1N
InChIInChI=1S/C4H4N4/c1-6-3-2-7-8-4(3)5/h2H,(H3,5,7,8)/i/hD
InChIKeyLCVLDAYTLDURMN-DYCDLGHISA-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 ≤ 500109.11
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 1-deuterio-4-isocyanopyrazol-5-amine?
The IUPAC name of 1-deuterio-4-isocyanopyrazol-5-amine (CID 88853582) is 1-deuterio-4-isocyanopyrazol-5-amine.
What is the SMILES notation for 1-deuterio-4-isocyanopyrazol-5-amine?
The canonical SMILES for 1-deuterio-4-isocyanopyrazol-5-amine is [2H]n1ncc([N+]#[C-])c1N.
What is the InChIKey of 1-deuterio-4-isocyanopyrazol-5-amine?
The InChIKey is LCVLDAYTLDURMN-DYCDLGHISA-N. The full InChI is InChI=1S/C4H4N4/c1-6-3-2-7-8-4(3)5/h2H,(H3,5,7,8)/i/hD.
What are the key properties of 1-deuterio-4-isocyanopyrazol-5-amine?
1-deuterio-4-isocyanopyrazol-5-amine has a molecular weight of 109.11 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 1-deuterio-4-isocyanopyrazol-5-amine is sourced from PubChem (CID 88853582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).