3-amino-4-isocyano-1H-pyrazole-5-carbonitrile

C5H3N5 — CID 59242679

IUPAC3-amino-4-isocyano-1H-pyrazole-5-carbonitrile
SMILES[C-]#[N+]c1c(N)n[nH]c1C#N
InChIInChI=1S/C5H3N5/c1-8-4-3(2-6)9-10-5(4)7/h(H3,7,9,10)
InChIKeyNWVRRAZFNQLVFR-UHFFFAOYSA-N
MW133.11 g/mol
LogP0.41
Rot. Bonds

About 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile

3-amino-4-isocyano-1H-pyrazole-5-carbonitrile (PubChem CID 59242679) has the molecular formula C5H3N5 and a molecular weight of 133.11 g/mol. Its IUPAC name is 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-amino-4-isocyano-1H-pyrazole-5-carbonitrile
PubChem CID59242679
Molecular FormulaC5H3N5
Molecular Weight133.11 g/mol
Exact Mass133.04
IUPAC Name3-amino-4-isocyano-1H-pyrazole-5-carbonitrile
SMILES[C-]#[N+]c1c(N)n[nH]c1C#N
InChIInChI=1S/C5H3N5/c1-8-4-3(2-6)9-10-5(4)7/h(H3,7,9,10)
InChIKeyNWVRRAZFNQLVFR-UHFFFAOYSA-N
XLogP0.41
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.11
LogP ≤ 50.41
H-Bond Donors ≤ 52
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 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile?
The IUPAC name of 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile (CID 59242679) is 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile is [C-]#[N+]c1c(N)n[nH]c1C#N.
What is the InChIKey of 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile?
The InChIKey is NWVRRAZFNQLVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N5/c1-8-4-3(2-6)9-10-5(4)7/h(H3,7,9,10).
What are the key properties of 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile?
3-amino-4-isocyano-1H-pyrazole-5-carbonitrile has a molecular weight of 133.11 g/mol, XLogP of 0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-isocyano-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 59242679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).