methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate

C22H17F3N2O2S — CID 70922402

IUPACmethyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nn1C
InChIInChI=1S/C22H17F3N2O2S/c1-27-19(21(28)29-2)12-18(26-27)17-8-4-6-14-11-16(30-20(14)17)10-13-5-3-7-15(9-13)22(23,24)25/h3-9,11-12H,10H2,1-2H3
InChIKeyRRSJDGQOANOEPJ-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.70
Rot. Bonds4

About methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate

methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate (PubChem CID 70922402) has the molecular formula C22H17F3N2O2S and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate
PubChem CID70922402
Molecular FormulaC22H17F3N2O2S
Molecular Weight430.45 g/mol
Exact Mass430.10
IUPAC Namemethyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nn1C
InChIInChI=1S/C22H17F3N2O2S/c1-27-19(21(28)29-2)12-18(26-27)17-8-4-6-14-11-16(30-20(14)17)10-13-5-3-7-15(9-13)22(23,24)25/h3-9,11-12H,10H2,1-2H3
InChIKeyRRSJDGQOANOEPJ-UHFFFAOYSA-N
XLogP5.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate (CID 70922402) is methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate is COC(=O)c1cc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nn1C.
What is the InChIKey of methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate?
The InChIKey is RRSJDGQOANOEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S/c1-27-19(21(28)29-2)12-18(26-27)17-8-4-6-14-11-16(30-20(14)17)10-13-5-3-7-15(9-13)22(23,24)25/h3-9,11-12H,10H2,1-2H3.
What are the key properties of methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate?
methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 70922402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).