2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C25H18ClF7N2OS — CID 118431680

IUPAC2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCSc1ccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2F)cc1
InChIInChI=1S/C25H18ClF7N2OS/c1-37-16-9-6-14(7-10-16)17-11-8-15(12-19(17)27)21-13-22(23(36,24(28,29)30)25(31,32)33)34-35(21)20-5-3-2-4-18(20)26/h2-12,21,36H,13H2,1H3
InChIKeyBPENVXHUJVQRBF-UHFFFAOYSA-N
MW562.94 g/mol
LogP8.03
Rot. Bonds5

About 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431680) has the molecular formula C25H18ClF7N2OS and a molecular weight of 562.94 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431680
Molecular FormulaC25H18ClF7N2OS
Molecular Weight562.94 g/mol
Exact Mass562.07
IUPAC Name2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCSc1ccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2F)cc1
InChIInChI=1S/C25H18ClF7N2OS/c1-37-16-9-6-14(7-10-16)17-11-8-15(12-19(17)27)21-13-22(23(36,24(28,29)30)25(31,32)33)34-35(21)20-5-3-2-4-18(20)26/h2-12,21,36H,13H2,1H3
InChIKeyBPENVXHUJVQRBF-UHFFFAOYSA-N
XLogP8.03
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431680) is 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CSc1ccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2F)cc1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is BPENVXHUJVQRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF7N2OS/c1-37-16-9-6-14(7-10-16)17-11-8-15(12-19(17)27)21-13-22(23(36,24(28,29)30)25(31,32)33)34-35(21)20-5-3-2-4-18(20)26/h2-12,21,36H,13H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 562.94 g/mol, XLogP of 8.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-3-[3-fluoro-4-(4-methylsulfanylphenyl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).