ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate

C13H12F2N2O2 — CID 134366625

IUPACethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)nn1-c1ccccc1
InChIInChI=1S/C13H12F2N2O2/c1-2-19-13(18)11-8-10(12(14)15)16-17(11)9-6-4-3-5-7-9/h3-8,12H,2H2,1H3
InChIKeyRONWATGIQRNQAU-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.99
Rot. Bonds4

About ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate

ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate (PubChem CID 134366625) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate
PubChem CID134366625
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nameethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)nn1-c1ccccc1
InChIInChI=1S/C13H12F2N2O2/c1-2-19-13(18)11-8-10(12(14)15)16-17(11)9-6-4-3-5-7-9/h3-8,12H,2H2,1H3
InChIKeyRONWATGIQRNQAU-UHFFFAOYSA-N
XLogP2.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate (CID 134366625) is ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(F)F)nn1-c1ccccc1.
What is the InChIKey of ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate?
The InChIKey is RONWATGIQRNQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-2-19-13(18)11-8-10(12(14)15)16-17(11)9-6-4-3-5-7-9/h3-8,12H,2H2,1H3.
What are the key properties of ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate?
ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 134366625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).