ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid

C26H31F3N2O2S — CID 142923005

IUPACethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid
SMILESCC.Cc1cc(SCCC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CC(=O)O
InChIInChI=1S/C24H25F3N2O2S.C2H6/c1-15(10-11-32-21-9-4-18(13-23(30)31)16(2)12-21)22-14-29(28-17(22)3)20-7-5-19(6-8-20)24(25,26)27;1-2/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,30,31);1-2H3
InChIKeyURQMIHAWXJPCQJ-UHFFFAOYSA-N
MW492.61 g/mol
LogP7.45
Rot. Bonds8

About ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid

ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid (PubChem CID 142923005) has the molecular formula C26H31F3N2O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid
PubChem CID142923005
Molecular FormulaC26H31F3N2O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Nameethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid
SMILESCC.Cc1cc(SCCC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CC(=O)O
InChIInChI=1S/C24H25F3N2O2S.C2H6/c1-15(10-11-32-21-9-4-18(13-23(30)31)16(2)12-21)22-14-29(28-17(22)3)20-7-5-19(6-8-20)24(25,26)27;1-2/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,30,31);1-2H3
InChIKeyURQMIHAWXJPCQJ-UHFFFAOYSA-N
XLogP7.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid?
The IUPAC name of ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid (CID 142923005) is ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid?
The canonical SMILES for ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid is CC.Cc1cc(SCCC(C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CC(=O)O.
What is the InChIKey of ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid?
The InChIKey is URQMIHAWXJPCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O2S.C2H6/c1-15(10-11-32-21-9-4-18(13-23(30)31)16(2)12-21)22-14-29(28-17(22)3)20-7-5-19(6-8-20)24(25,26)27;1-2/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,30,31);1-2H3.
What are the key properties of ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid?
ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid has a molecular weight of 492.61 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-methyl-4-[3-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]butylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 142923005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).