5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole

C27H25F3N2S — CID 142423988

IUPAC5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCn1nccc1-c1cccc(C(F)(F)F)c1.c1ccc(CSc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C16H16S.C11H9F3N2/c1-2-5-13(6-3-1)12-17-16-10-9-14-7-4-8-15(14)11-16;1-16-10(5-6-15-16)8-3-2-4-9(7-8)11(12,13)14/h1-3,5-6,9-11H,4,7-8,12H2;2-7H,1H3
InChIKeyCFRQRRWPXGBLDH-UHFFFAOYSA-N
MW466.57 g/mol
LogP7.57
Rot. Bonds4

About 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole

5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 142423988) has the molecular formula C27H25F3N2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID142423988
Molecular FormulaC27H25F3N2S
Molecular Weight466.57 g/mol
Exact Mass466.17
IUPAC Name5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole
SMILESCn1nccc1-c1cccc(C(F)(F)F)c1.c1ccc(CSc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C16H16S.C11H9F3N2/c1-2-5-13(6-3-1)12-17-16-10-9-14-7-4-8-15(14)11-16;1-16-10(5-6-15-16)8-3-2-4-9(7-8)11(12,13)14/h1-3,5-6,9-11H,4,7-8,12H2;2-7H,1H3
InChIKeyCFRQRRWPXGBLDH-UHFFFAOYSA-N
XLogP7.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole (CID 142423988) is 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole is Cn1nccc1-c1cccc(C(F)(F)F)c1.c1ccc(CSc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is CFRQRRWPXGBLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S.C11H9F3N2/c1-2-5-13(6-3-1)12-17-16-10-9-14-7-4-8-15(14)11-16;1-16-10(5-6-15-16)8-3-2-4-9(7-8)11(12,13)14/h1-3,5-6,9-11H,4,7-8,12H2;2-7H,1H3.
What are the key properties of 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole?
5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 466.57 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2,3-dihydro-1H-indene;1-methyl-5-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 142423988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).