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

C31H27F2N3O2 — CID 14277384

IUPAC4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCC(C)c1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)cc2)cc1
InChIInChI=1S/C31H27F2N3O2/c1-20(2)21-7-15-27(16-8-21)38-28-17-13-26(14-18-28)34-31(37)36-19-29(22-3-9-24(32)10-4-22)30(35-36)23-5-11-25(33)12-6-23/h3-18,20,29H,19H2,1-2H3,(H,34,37)
InChIKeyGWLKLHRKOBRHGY-UHFFFAOYSA-N
MW511.57 g/mol
LogP7.92
Rot. Bonds6

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

4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277384) has the molecular formula C31H27F2N3O2 and a molecular weight of 511.57 g/mol. Its IUPAC name is 4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277384
Molecular FormulaC31H27F2N3O2
Molecular Weight511.57 g/mol
Exact Mass511.21
IUPAC Name4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCC(C)c1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)cc2)cc1
InChIInChI=1S/C31H27F2N3O2/c1-20(2)21-7-15-27(16-8-21)38-28-17-13-26(14-18-28)34-31(37)36-19-29(22-3-9-24(32)10-4-22)30(35-36)23-5-11-25(33)12-6-23/h3-18,20,29H,19H2,1-2H3,(H,34,37)
InChIKeyGWLKLHRKOBRHGY-UHFFFAOYSA-N
XLogP7.92
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 57.92
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-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 14277384) is 4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is CC(C)c1ccc(Oc2ccc(NC(=O)N3CC(c4ccc(F)cc4)C(c4ccc(F)cc4)=N3)cc2)cc1.
What is the InChIKey of 4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is GWLKLHRKOBRHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O2/c1-20(2)21-7-15-27(16-8-21)38-28-17-13-26(14-18-28)34-31(37)36-19-29(22-3-9-24(32)10-4-22)30(35-36)23-5-11-25(33)12-6-23/h3-18,20,29H,19H2,1-2H3,(H,34,37).
What are the key properties of 4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 7.92, 6 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-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).