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

C29H23F2N3O2 — CID 21294630

IUPAC4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(Oc2cccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)c2)cc1
InChIInChI=1S/C29H23F2N3O2/c1-19-5-15-25(16-6-19)36-26-4-2-3-24(17-26)32-29(35)34-18-27(20-7-11-22(30)12-8-20)28(33-34)21-9-13-23(31)14-10-21/h2-17,27H,18H2,1H3,(H,32,35)
InChIKeyKCCXSBFVJODOIR-UHFFFAOYSA-N
MW483.52 g/mol
LogP7.10
Rot. Bonds5

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

4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 21294630) has the molecular formula C29H23F2N3O2 and a molecular weight of 483.52 g/mol. Its IUPAC name is 4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID21294630
Molecular FormulaC29H23F2N3O2
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(Oc2cccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)c2)cc1
InChIInChI=1S/C29H23F2N3O2/c1-19-5-15-25(16-6-19)36-26-4-2-3-24(17-26)32-29(35)34-18-27(20-7-11-22(30)12-8-20)28(33-34)21-9-13-23(31)14-10-21/h2-17,27H,18H2,1H3,(H,32,35)
InChIKeyKCCXSBFVJODOIR-UHFFFAOYSA-N
XLogP7.10
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 21294630) is 4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is Cc1ccc(Oc2cccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)c2)cc1.
What is the InChIKey of 4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is KCCXSBFVJODOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O2/c1-19-5-15-25(16-6-19)36-26-4-2-3-24(17-26)32-29(35)34-18-27(20-7-11-22(30)12-8-20)28(33-34)21-9-13-23(31)14-10-21/h2-17,27H,18H2,1H3,(H,32,35).
What are the key properties of 4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 21294630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).