ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate

C15H15F3N2O3 — CID 171779302

IUPACethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)C(c2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C15H15F3N2O3/c1-3-23-13(22)12-9-14(15(16,17)18,20(19-12)10(2)21)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyDRMDKTNZDUOLRE-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.62
Rot. Bonds3

About ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate

ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate (PubChem CID 171779302) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
PubChem CID171779302
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Nameethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)C(c2ccccc2)(C(F)(F)F)C1
InChIInChI=1S/C15H15F3N2O3/c1-3-23-13(22)12-9-14(15(16,17)18,20(19-12)10(2)21)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
InChIKeyDRMDKTNZDUOLRE-UHFFFAOYSA-N
XLogP2.62
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate (CID 171779302) is ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(C(C)=O)C(c2ccccc2)(C(F)(F)F)C1.
What is the InChIKey of ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
The InChIKey is DRMDKTNZDUOLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-3-23-13(22)12-9-14(15(16,17)18,20(19-12)10(2)21)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate?
ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-5-phenyl-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 171779302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).