N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide

C28H20ClF2N3O2 — CID 70409617

IUPACN-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1CC(c2ccc(F)cc2)=C(c2ccc(F)cc2)N1
InChIInChI=1S/C28H20ClF2N3O2/c29-20-5-13-24(14-6-20)36-25-15-11-23(12-16-25)32-28(35)34-17-26(18-1-7-21(30)8-2-18)27(33-34)19-3-9-22(31)10-4-19/h1-16,33H,17H2,(H,32,35)
InChIKeyAUCLZTFCLRTNAK-UHFFFAOYSA-N
MW503.94 g/mol
LogP7.33
Rot. Bonds5

About N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide

N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70409617) has the molecular formula C28H20ClF2N3O2 and a molecular weight of 503.94 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
PubChem CID70409617
Molecular FormulaC28H20ClF2N3O2
Molecular Weight503.94 g/mol
Exact Mass503.12
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1CC(c2ccc(F)cc2)=C(c2ccc(F)cc2)N1
InChIInChI=1S/C28H20ClF2N3O2/c29-20-5-13-24(14-6-20)36-25-15-11-23(12-16-25)32-28(35)34-17-26(18-1-7-21(30)8-2-18)27(33-34)19-3-9-22(31)10-4-19/h1-16,33H,17H2,(H,32,35)
InChIKeyAUCLZTFCLRTNAK-UHFFFAOYSA-N
XLogP7.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide (CID 70409617) is N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1CC(c2ccc(F)cc2)=C(c2ccc(F)cc2)N1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?
The InChIKey is AUCLZTFCLRTNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N3O2/c29-20-5-13-24(14-6-20)36-25-15-11-23(12-16-25)32-28(35)34-17-26(18-1-7-21(30)8-2-18)27(33-34)19-3-9-22(31)10-4-19/h1-16,33H,17H2,(H,32,35).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide?
N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 503.94 g/mol, XLogP of 7.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70409617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).