4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide

C28H20Cl2FN3OS — CID 14277336

IUPAC4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Sc2ccc(F)cc2)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C28H20Cl2FN3OS/c29-20-5-1-18(2-6-20)26-17-34(33-27(26)19-3-7-21(30)8-4-19)28(35)32-23-11-15-25(16-12-23)36-24-13-9-22(31)10-14-24/h1-16,26H,17H2,(H,32,35)
InChIKeyAUDIOXJSDJVGFS-UHFFFAOYSA-N
MW536.46 g/mol
LogP8.32
Rot. Bonds5

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

4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14277336) has the molecular formula C28H20Cl2FN3OS and a molecular weight of 536.46 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID14277336
Molecular FormulaC28H20Cl2FN3OS
Molecular Weight536.46 g/mol
Exact Mass535.07
IUPAC Name4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Sc2ccc(F)cc2)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C28H20Cl2FN3OS/c29-20-5-1-18(2-6-20)26-17-34(33-27(26)19-3-7-21(30)8-4-19)28(35)32-23-11-15-25(16-12-23)36-24-13-9-22(31)10-14-24/h1-16,26H,17H2,(H,32,35)
InChIKeyAUDIOXJSDJVGFS-UHFFFAOYSA-N
XLogP8.32
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 58.32
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-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide (CID 14277336) is 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Sc2ccc(F)cc2)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is AUDIOXJSDJVGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2FN3OS/c29-20-5-1-18(2-6-20)26-17-34(33-27(26)19-3-7-21(30)8-4-19)28(35)32-23-11-15-25(16-12-23)36-24-13-9-22(31)10-14-24/h1-16,26H,17H2,(H,32,35).
What are the key properties of 4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide?
4,5-bis(4-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 8.32, 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-chlorophenyl)-N-[4-(4-fluorophenyl)sulfanylphenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14277336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).