4-isocyano-1,3-dimethylpyrazole

C6H7N3 — CID 20736941

IUPAC4-isocyano-1,3-dimethylpyrazole
SMILES[C-]#[N+]c1cn(C)nc1C
InChIInChI=1S/C6H7N3/c1-5-6(7-2)4-9(3)8-5/h4H,1,3H3
InChIKeyGKYXSYXKMPECSO-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.28
Rot. Bonds

About 4-isocyano-1,3-dimethylpyrazole

4-isocyano-1,3-dimethylpyrazole (PubChem CID 20736941) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 4-isocyano-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-isocyano-1,3-dimethylpyrazole
PubChem CID20736941
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name4-isocyano-1,3-dimethylpyrazole
SMILES[C-]#[N+]c1cn(C)nc1C
InChIInChI=1S/C6H7N3/c1-5-6(7-2)4-9(3)8-5/h4H,1,3H3
InChIKeyGKYXSYXKMPECSO-UHFFFAOYSA-N
XLogP1.28
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.28
H-Bond Donors ≤ 50
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-1,3-dimethylpyrazole?
The IUPAC name of 4-isocyano-1,3-dimethylpyrazole (CID 20736941) is 4-isocyano-1,3-dimethylpyrazole.
What is the SMILES notation for 4-isocyano-1,3-dimethylpyrazole?
The canonical SMILES for 4-isocyano-1,3-dimethylpyrazole is [C-]#[N+]c1cn(C)nc1C.
What is the InChIKey of 4-isocyano-1,3-dimethylpyrazole?
The InChIKey is GKYXSYXKMPECSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-5-6(7-2)4-9(3)8-5/h4H,1,3H3.
What are the key properties of 4-isocyano-1,3-dimethylpyrazole?
4-isocyano-1,3-dimethylpyrazole has a molecular weight of 121.14 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1,3-dimethylpyrazole is sourced from PubChem (CID 20736941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).