methyl 5-isocyano-1-methylpyrazole-3-carboxylate

C7H7N3O2 — CID 58448432

IUPACmethyl 5-isocyano-1-methylpyrazole-3-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OC)nn1C
InChIInChI=1S/C7H7N3O2/c1-8-6-4-5(7(11)12-3)9-10(6)2/h4H,2-3H3
InChIKeyRSXRCASAPIHKCF-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.76
Rot. Bonds1

About methyl 5-isocyano-1-methylpyrazole-3-carboxylate

methyl 5-isocyano-1-methylpyrazole-3-carboxylate (PubChem CID 58448432) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is methyl 5-isocyano-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-isocyano-1-methylpyrazole-3-carboxylate
PubChem CID58448432
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Namemethyl 5-isocyano-1-methylpyrazole-3-carboxylate
SMILES[C-]#[N+]c1cc(C(=O)OC)nn1C
InChIInChI=1S/C7H7N3O2/c1-8-6-4-5(7(11)12-3)9-10(6)2/h4H,2-3H3
InChIKeyRSXRCASAPIHKCF-UHFFFAOYSA-N
XLogP0.76
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 5-isocyano-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-isocyano-1-methylpyrazole-3-carboxylate (CID 58448432) is methyl 5-isocyano-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-isocyano-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-isocyano-1-methylpyrazole-3-carboxylate is [C-]#[N+]c1cc(C(=O)OC)nn1C.
What is the InChIKey of methyl 5-isocyano-1-methylpyrazole-3-carboxylate?
The InChIKey is RSXRCASAPIHKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-8-6-4-5(7(11)12-3)9-10(6)2/h4H,2-3H3.
What are the key properties of methyl 5-isocyano-1-methylpyrazole-3-carboxylate?
methyl 5-isocyano-1-methylpyrazole-3-carboxylate has a molecular weight of 165.15 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-isocyano-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 58448432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).