5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

C28H20F3N3O2 — CID 19835787

IUPAC5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC(c2ccc(F)cc2)C(c2ccccc2Oc2ccc(F)cc2)=N1
InChIInChI=1S/C28H20F3N3O2/c29-19-7-5-18(6-8-19)25-17-34(28(35)32-22-13-9-20(30)10-14-22)33-27(25)24-3-1-2-4-26(24)36-23-15-11-21(31)12-16-23/h1-16,25H,17H2,(H,32,35)
InChIKeyHOINYNBXBLSIAZ-UHFFFAOYSA-N
MW487.48 g/mol
LogP6.93
Rot. Bonds5

About 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 19835787) has the molecular formula C28H20F3N3O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID19835787
Molecular FormulaC28H20F3N3O2
Molecular Weight487.48 g/mol
Exact Mass487.15
IUPAC Name5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC(c2ccc(F)cc2)C(c2ccccc2Oc2ccc(F)cc2)=N1
InChIInChI=1S/C28H20F3N3O2/c29-19-7-5-18(6-8-19)25-17-34(28(35)32-22-13-9-20(30)10-14-22)33-27(25)24-3-1-2-4-26(24)36-23-15-11-21(31)12-16-23/h1-16,25H,17H2,(H,32,35)
InChIKeyHOINYNBXBLSIAZ-UHFFFAOYSA-N
XLogP6.93
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 19835787) is 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(F)cc1)N1CC(c2ccc(F)cc2)C(c2ccccc2Oc2ccc(F)cc2)=N1.
What is the InChIKey of 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is HOINYNBXBLSIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O2/c29-19-7-5-18(6-8-19)25-17-34(28(35)32-22-13-9-20(30)10-14-22)33-27(25)24-3-1-2-4-26(24)36-23-15-11-21(31)12-16-23/h1-16,25H,17H2,(H,32,35).
What are the key properties of 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenoxy)phenyl]-N,4-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 19835787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).