phenacyl 1-methylpyrazole-3-carboxylate

C13H12N2O3 — CID 886795

IUPACphenacyl 1-methylpyrazole-3-carboxylate
SMILESCn1ccc(C(=O)OCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O3/c1-15-8-7-11(14-15)13(17)18-9-12(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyHFRKRMZHGJGIID-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.46
Rot. Bonds4

About phenacyl 1-methylpyrazole-3-carboxylate

phenacyl 1-methylpyrazole-3-carboxylate (PubChem CID 886795) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is phenacyl 1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namephenacyl 1-methylpyrazole-3-carboxylate
PubChem CID886795
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namephenacyl 1-methylpyrazole-3-carboxylate
SMILESCn1ccc(C(=O)OCC(=O)c2ccccc2)n1
InChIInChI=1S/C13H12N2O3/c1-15-8-7-11(14-15)13(17)18-9-12(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyHFRKRMZHGJGIID-UHFFFAOYSA-N
XLogP1.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl 1-methylpyrazole-3-carboxylate?
The IUPAC name of phenacyl 1-methylpyrazole-3-carboxylate (CID 886795) is phenacyl 1-methylpyrazole-3-carboxylate.
What is the SMILES notation for phenacyl 1-methylpyrazole-3-carboxylate?
The canonical SMILES for phenacyl 1-methylpyrazole-3-carboxylate is Cn1ccc(C(=O)OCC(=O)c2ccccc2)n1.
What is the InChIKey of phenacyl 1-methylpyrazole-3-carboxylate?
The InChIKey is HFRKRMZHGJGIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-15-8-7-11(14-15)13(17)18-9-12(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of phenacyl 1-methylpyrazole-3-carboxylate?
phenacyl 1-methylpyrazole-3-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 886795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).