3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

C30H22F6N2S — CID 175136966

IUPAC3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESFC(F)(F)c1ccc(C2=NN(c3ccc(C(F)(F)F)cc3)C(c3ccc(SCc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C30H22F6N2S/c31-29(32,33)23-10-6-21(7-11-23)27-18-28(38(37-27)25-14-12-24(13-15-25)30(34,35)36)22-8-16-26(17-9-22)39-19-20-4-2-1-3-5-20/h1-17,28H,18-19H2
InChIKeyYXYMDEGLCPSJKA-UHFFFAOYSA-N
MW556.58 g/mol
LogP9.37
Rot. Bonds6

About 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (PubChem CID 175136966) has the molecular formula C30H22F6N2S and a molecular weight of 556.58 g/mol. Its IUPAC name is 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
PubChem CID175136966
Molecular FormulaC30H22F6N2S
Molecular Weight556.58 g/mol
Exact Mass556.14
IUPAC Name3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESFC(F)(F)c1ccc(C2=NN(c3ccc(C(F)(F)F)cc3)C(c3ccc(SCc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C30H22F6N2S/c31-29(32,33)23-10-6-21(7-11-23)27-18-28(38(37-27)25-14-12-24(13-15-25)30(34,35)36)22-8-16-26(17-9-22)39-19-20-4-2-1-3-5-20/h1-17,28H,18-19H2
InChIKeyYXYMDEGLCPSJKA-UHFFFAOYSA-N
XLogP9.37
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The IUPAC name of 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (CID 175136966) is 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is FC(F)(F)c1ccc(C2=NN(c3ccc(C(F)(F)F)cc3)C(c3ccc(SCc4ccccc4)cc3)C2)cc1.
What is the InChIKey of 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The InChIKey is YXYMDEGLCPSJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N2S/c31-29(32,33)23-10-6-21(7-11-23)27-18-28(38(37-27)25-14-12-24(13-15-25)30(34,35)36)22-8-16-26(17-9-22)39-19-20-4-2-1-3-5-20/h1-17,28H,18-19H2.
What are the key properties of 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole has a molecular weight of 556.58 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylsulfanylphenyl)-2,5-bis[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 175136966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).