methyl 4-ethynyl-1-methylpyrazole-5-carboxylate

C8H8N2O2 — CID 12688454

IUPACmethyl 4-ethynyl-1-methylpyrazole-5-carboxylate
SMILESC#Cc1cnn(C)c1C(=O)OC
InChIInChI=1S/C8H8N2O2/c1-4-6-5-9-10(2)7(6)8(11)12-3/h1,5H,2-3H3
InChIKeyGIWHPAMRFXTRDO-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.19
Rot. Bonds1

About methyl 4-ethynyl-1-methylpyrazole-5-carboxylate

methyl 4-ethynyl-1-methylpyrazole-5-carboxylate (PubChem CID 12688454) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl 4-ethynyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethynyl-1-methylpyrazole-5-carboxylate
PubChem CID12688454
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Namemethyl 4-ethynyl-1-methylpyrazole-5-carboxylate
SMILESC#Cc1cnn(C)c1C(=O)OC
InChIInChI=1S/C8H8N2O2/c1-4-6-5-9-10(2)7(6)8(11)12-3/h1,5H,2-3H3
InChIKeyGIWHPAMRFXTRDO-UHFFFAOYSA-N
XLogP0.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethynyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-ethynyl-1-methylpyrazole-5-carboxylate (CID 12688454) is methyl 4-ethynyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-ethynyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-ethynyl-1-methylpyrazole-5-carboxylate is C#Cc1cnn(C)c1C(=O)OC.
What is the InChIKey of methyl 4-ethynyl-1-methylpyrazole-5-carboxylate?
The InChIKey is GIWHPAMRFXTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-4-6-5-9-10(2)7(6)8(11)12-3/h1,5H,2-3H3.
What are the key properties of methyl 4-ethynyl-1-methylpyrazole-5-carboxylate?
methyl 4-ethynyl-1-methylpyrazole-5-carboxylate has a molecular weight of 164.16 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethynyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 12688454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).