methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate

C14H12N2O2 — CID 4973365

IUPACmethyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(C#Cc2ccccc2)cnn1C
InChIInChI=1S/C14H12N2O2/c1-16-13(14(17)18-2)12(10-15-16)9-8-11-6-4-3-5-7-11/h3-7,10H,1-2H3
InChIKeyLBLGTJCIUQEEEL-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.61
Rot. Bonds1

About methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate

methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate (PubChem CID 4973365) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate
PubChem CID4973365
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Namemethyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(C#Cc2ccccc2)cnn1C
InChIInChI=1S/C14H12N2O2/c1-16-13(14(17)18-2)12(10-15-16)9-8-11-6-4-3-5-7-11/h3-7,10H,1-2H3
InChIKeyLBLGTJCIUQEEEL-UHFFFAOYSA-N
XLogP1.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.61
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 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate (CID 4973365) is methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate is COC(=O)c1c(C#Cc2ccccc2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate?
The InChIKey is LBLGTJCIUQEEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-16-13(14(17)18-2)12(10-15-16)9-8-11-6-4-3-5-7-11/h3-7,10H,1-2H3.
What are the key properties of methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate?
methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-(2-phenylethynyl)pyrazole-5-carboxylate is sourced from PubChem (CID 4973365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).