N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide

C28H21F2N3O2 — CID 14075849

IUPACN,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(Oc3ccccc3)cc2)=N1
InChIInChI=1S/C28H21F2N3O2/c29-21-10-6-19(7-11-21)26-18-33(28(34)31-23-14-12-22(30)13-15-23)32-27(26)20-8-16-25(17-9-20)35-24-4-2-1-3-5-24/h1-17,26H,18H2,(H,31,34)
InChIKeyOANXJNVFWUDUQO-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.79
Rot. Bonds5

About N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide

N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14075849) has the molecular formula C28H21F2N3O2 and a molecular weight of 469.49 g/mol. Its IUPAC name is N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID14075849
Molecular FormulaC28H21F2N3O2
Molecular Weight469.49 g/mol
Exact Mass469.16
IUPAC NameN,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(Oc3ccccc3)cc2)=N1
InChIInChI=1S/C28H21F2N3O2/c29-21-10-6-19(7-11-21)26-18-33(28(34)31-23-14-12-22(30)13-15-23)32-27(26)20-8-16-25(17-9-20)35-24-4-2-1-3-5-24/h1-17,26H,18H2,(H,31,34)
InChIKeyOANXJNVFWUDUQO-UHFFFAOYSA-N
XLogP6.79
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 14075849) is N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(F)cc1)N1CC(c2ccc(F)cc2)C(c2ccc(Oc3ccccc3)cc2)=N1.
What is the InChIKey of N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is OANXJNVFWUDUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N3O2/c29-21-10-6-19(7-11-21)26-18-33(28(34)31-23-14-12-22(30)13-15-23)32-27(26)20-8-16-25(17-9-20)35-24-4-2-1-3-5-24/h1-17,26H,18H2,(H,31,34).
What are the key properties of N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14075849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).