ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate

C17H14N2O4S — CID 1248113

IUPACethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C17H14N2O4S/c1-2-22-16(20)13-11-15(23-17(21)14-9-6-10-24-14)19(18-13)12-7-4-3-5-8-12/h3-11H,2H2,1H3
InChIKeyKUMFCNCSLBWZKE-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.33
Rot. Bonds5

About ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate

ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate (PubChem CID 1248113) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate
PubChem CID1248113
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Nameethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C17H14N2O4S/c1-2-22-16(20)13-11-15(23-17(21)14-9-6-10-24-14)19(18-13)12-7-4-3-5-8-12/h3-11H,2H2,1H3
InChIKeyKUMFCNCSLBWZKE-UHFFFAOYSA-N
XLogP3.33
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate (CID 1248113) is ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate is CCOC(=O)c1cc(OC(=O)c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate?
The InChIKey is KUMFCNCSLBWZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-2-22-16(20)13-11-15(23-17(21)14-9-6-10-24-14)19(18-13)12-7-4-3-5-8-12/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate?
ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-(thiophene-2-carbonyloxy)pyrazole-3-carboxylate is sourced from PubChem (CID 1248113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).