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

C28H20ClF2N3O2 — CID 21294628

IUPACN-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1CC(c2ccc(F)cc2)C(c2ccccc2F)=N1
InChIInChI=1S/C28H20ClF2N3O2/c29-19-7-13-22(14-8-19)36-23-15-11-21(12-16-23)32-28(35)34-17-25(18-5-9-20(30)10-6-18)27(33-34)24-3-1-2-4-26(24)31/h1-16,25H,17H2,(H,32,35)
InChIKeyBZJXQYJKEPYCNB-UHFFFAOYSA-N
MW503.94 g/mol
LogP7.45
Rot. Bonds5

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

N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294628) has the molecular formula C28H20ClF2N3O2 and a molecular weight of 503.94 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294628
Molecular FormulaC28H20ClF2N3O2
Molecular Weight503.94 g/mol
Exact Mass503.12
IUPAC NameN-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1CC(c2ccc(F)cc2)C(c2ccccc2F)=N1
InChIInChI=1S/C28H20ClF2N3O2/c29-19-7-13-22(14-8-19)36-23-15-11-21(12-16-23)32-28(35)34-17-25(18-5-9-20(30)10-6-18)27(33-34)24-3-1-2-4-26(24)31/h1-16,25H,17H2,(H,32,35)
InChIKeyBZJXQYJKEPYCNB-UHFFFAOYSA-N
XLogP7.45
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 21294628) is N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)N1CC(c2ccc(F)cc2)C(c2ccccc2F)=N1.
What is the InChIKey of N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is BZJXQYJKEPYCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N3O2/c29-19-7-13-22(14-8-19)36-23-15-11-21(12-16-23)32-28(35)34-17-25(18-5-9-20(30)10-6-18)27(33-34)24-3-1-2-4-26(24)31/h1-16,25H,17H2,(H,32,35).
What are the key properties of N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 503.94 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)phenyl]-5-(2-fluorophenyl)-4-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).