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

C28H20F3N3O2 — CID 21294767

IUPACN-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccc(F)cc2)c1)N1CC(c2ccc(F)cc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C28H20F3N3O2/c29-20-8-4-18(5-9-20)26-17-34(33-27(26)19-6-10-21(30)11-7-19)28(35)32-23-2-1-3-25(16-23)36-24-14-12-22(31)13-15-24/h1-16,26H,17H2,(H,32,35)
InChIKeyHDWCTEBTYYEJSJ-UHFFFAOYSA-N
MW487.48 g/mol
LogP6.93
Rot. Bonds5

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

N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294767) has the molecular formula C28H20F3N3O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294767
Molecular FormulaC28H20F3N3O2
Molecular Weight487.48 g/mol
Exact Mass487.15
IUPAC NameN-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1cccc(Oc2ccc(F)cc2)c1)N1CC(c2ccc(F)cc2)C(c2ccc(F)cc2)=N1
InChIInChI=1S/C28H20F3N3O2/c29-20-8-4-18(5-9-20)26-17-34(33-27(26)19-6-10-21(30)11-7-19)28(35)32-23-2-1-3-25(16-23)36-24-14-12-22(31)13-15-24/h1-16,26H,17H2,(H,32,35)
InChIKeyHDWCTEBTYYEJSJ-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 N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 21294767) is N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1cccc(Oc2ccc(F)cc2)c1)N1CC(c2ccc(F)cc2)C(c2ccc(F)cc2)=N1.
What is the InChIKey of N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is HDWCTEBTYYEJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O2/c29-20-8-4-18(5-9-20)26-17-34(33-27(26)19-6-10-21(30)11-7-19)28(35)32-23-2-1-3-25(16-23)36-24-14-12-22(31)13-15-24/h1-16,26H,17H2,(H,32,35).
What are the key properties of N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-[3-(4-fluorophenoxy)phenyl]-4,5-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 N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).