ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate

C18H16F2N2O2 — CID 59664784

IUPACethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2cc(F)ccc2F)CC1c1ccccc1
InChIInChI=1S/C18H16F2N2O2/c1-2-24-18(23)17-14(12-6-4-3-5-7-12)11-22(21-17)16-10-13(19)8-9-15(16)20/h3-10,14H,2,11H2,1H3
InChIKeyTUJSOQOKIHIFOY-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.49
Rot. Bonds4

About ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 59664784) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID59664784
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Nameethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2cc(F)ccc2F)CC1c1ccccc1
InChIInChI=1S/C18H16F2N2O2/c1-2-24-18(23)17-14(12-6-4-3-5-7-12)11-22(21-17)16-10-13(19)8-9-15(16)20/h3-10,14H,2,11H2,1H3
InChIKeyTUJSOQOKIHIFOY-UHFFFAOYSA-N
XLogP3.49
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 59664784) is ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2cc(F)ccc2F)CC1c1ccccc1.
What is the InChIKey of ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is TUJSOQOKIHIFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-2-24-18(23)17-14(12-6-4-3-5-7-12)11-22(21-17)16-10-13(19)8-9-15(16)20/h3-10,14H,2,11H2,1H3.
What are the key properties of ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-difluorophenyl)-4-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 59664784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).