4-isocyano-5-methyl-1H-pyrazole

C5H5N3 — CID 20736942

IUPAC4-isocyano-5-methyl-1H-pyrazole
SMILES[C-]#[N+]c1cn[nH]c1C
InChIInChI=1S/C5H5N3/c1-4-5(6-2)3-7-8-4/h3H,1H3,(H,7,8)
InChIKeyOGKYIDXVTJEWLQ-UHFFFAOYSA-N
MW107.12 g/mol
LogP1.27
Rot. Bonds

About 4-isocyano-5-methyl-1H-pyrazole

4-isocyano-5-methyl-1H-pyrazole (PubChem CID 20736942) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 4-isocyano-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-isocyano-5-methyl-1H-pyrazole
PubChem CID20736942
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name4-isocyano-5-methyl-1H-pyrazole
SMILES[C-]#[N+]c1cn[nH]c1C
InChIInChI=1S/C5H5N3/c1-4-5(6-2)3-7-8-4/h3H,1H3,(H,7,8)
InChIKeyOGKYIDXVTJEWLQ-UHFFFAOYSA-N
XLogP1.27
TPSA33.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-5-methyl-1H-pyrazole?
The IUPAC name of 4-isocyano-5-methyl-1H-pyrazole (CID 20736942) is 4-isocyano-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-isocyano-5-methyl-1H-pyrazole?
The canonical SMILES for 4-isocyano-5-methyl-1H-pyrazole is [C-]#[N+]c1cn[nH]c1C.
What is the InChIKey of 4-isocyano-5-methyl-1H-pyrazole?
The InChIKey is OGKYIDXVTJEWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-4-5(6-2)3-7-8-4/h3H,1H3,(H,7,8).
What are the key properties of 4-isocyano-5-methyl-1H-pyrazole?
4-isocyano-5-methyl-1H-pyrazole has a molecular weight of 107.12 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-5-methyl-1H-pyrazole is sourced from PubChem (CID 20736942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).