methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol

C30H28F6N2O2S2 — CID 162160312

IUPACmethyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol
SMILESCOC(=O)Cc1c(C)nn(Cc2ccc(CSc3ccc(C(F)(F)F)cc3)cc2)c1C.FC(F)(F)c1ccc(S)cc1
InChIInChI=1S/C23H23F3N2O2S.C7H5F3S/c1-15-21(12-22(29)30-3)16(2)28(27-15)13-17-4-6-18(7-5-17)14-31-20-10-8-19(9-11-20)23(24,25)26;8-7(9,10)5-1-3-6(11)4-2-5/h4-11H,12-14H2,1-3H3;1-4,11H
InChIKeyZMJRAVMHRBBSDC-UHFFFAOYSA-N
MW626.69 g/mol
LogP8.57
Rot. Bonds7

About methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol

methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol (PubChem CID 162160312) has the molecular formula C30H28F6N2O2S2 and a molecular weight of 626.69 g/mol. Its IUPAC name is methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Namemethyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol
PubChem CID162160312
Molecular FormulaC30H28F6N2O2S2
Molecular Weight626.69 g/mol
Exact Mass626.15
IUPAC Namemethyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol
SMILESCOC(=O)Cc1c(C)nn(Cc2ccc(CSc3ccc(C(F)(F)F)cc3)cc2)c1C.FC(F)(F)c1ccc(S)cc1
InChIInChI=1S/C23H23F3N2O2S.C7H5F3S/c1-15-21(12-22(29)30-3)16(2)28(27-15)13-17-4-6-18(7-5-17)14-31-20-10-8-19(9-11-20)23(24,25)26;8-7(9,10)5-1-3-6(11)4-2-5/h4-11H,12-14H2,1-3H3;1-4,11H
InChIKeyZMJRAVMHRBBSDC-UHFFFAOYSA-N
XLogP8.57
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 36734127
tert-butyl 2-[3,5-dimethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]acetate
CID 67890715
3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 161062532
2-[1-[[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071726
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
methyl 2-[2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]acetate
CID 115463151
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31116988
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55607454
2-[3,5-dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55465501
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol?
The IUPAC name of methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol (CID 162160312) is methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol?
The canonical SMILES for methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol is COC(=O)Cc1c(C)nn(Cc2ccc(CSc3ccc(C(F)(F)F)cc3)cc2)c1C.FC(F)(F)c1ccc(S)cc1.
What is the InChIKey of methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol?
The InChIKey is ZMJRAVMHRBBSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2S.C7H5F3S/c1-15-21(12-22(29)30-3)16(2)28(27-15)13-17-4-6-18(7-5-17)14-31-20-10-8-19(9-11-20)23(24,25)26;8-7(9,10)5-1-3-6(11)4-2-5/h4-11H,12-14H2,1-3H3;1-4,11H.
What are the key properties of methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol?
methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol has a molecular weight of 626.69 g/mol, XLogP of 8.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrazol-4-yl]acetate;4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 162160312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).