6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid

C30H25F3N2O4S — CID 24780373

IUPAC6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C30H25F3N2O4S/c1-17(2)23-14-34-35(25-6-4-5-7-27(25)39-30(31,32)33)26(23)15-38-20-9-11-21(18(3)12-20)19-8-10-22-24(29(36)37)16-40-28(22)13-19/h4-14,16-17H,15H2,1-3H3,(H,36,37)
InChIKeyMBCMEMRMRKGJNN-UHFFFAOYSA-N
MW566.60 g/mol
LogP8.36
Rot. Bonds8

About 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid

6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid (PubChem CID 24780373) has the molecular formula C30H25F3N2O4S and a molecular weight of 566.60 g/mol. Its IUPAC name is 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
PubChem CID24780373
Molecular FormulaC30H25F3N2O4S
Molecular Weight566.60 g/mol
Exact Mass566.15
IUPAC Name6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C30H25F3N2O4S/c1-17(2)23-14-34-35(25-6-4-5-7-27(25)39-30(31,32)33)26(23)15-38-20-9-11-21(18(3)12-20)19-8-10-22-24(29(36)37)16-40-28(22)13-19/h4-14,16-17H,15H2,1-3H3,(H,36,37)
InChIKeyMBCMEMRMRKGJNN-UHFFFAOYSA-N
XLogP8.36
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Methyl-6-((1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 89768820
2-[6-[[3-Methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 10095083
2-[6-[2-[3-Methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]-1-benzothiophen-3-yl]acetic acid
CID 10457603
5-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]thiophene-2-carboxylic acid
CID 24780511
2-[6-[[2-[4-(Trifluoromethyl)phenyl]indazol-6-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 57718494
4-[2-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid
CID 67527653
4-[Ethyl-methyl-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-lambda4-sulfanyl]benzoic acid
CID 67527656
4-[[[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
CID 67527709
3-[[[2-Methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
CID 67527802
[6-[2-Methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophen-3-yl] hydrogen carbonate
CID 67527952
4-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]phenyl]benzoic acid
CID 67527993
4-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]benzoic acid
CID 67527999

Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid (CID 24780373) is 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1-c1ccc2c(C(=O)O)csc2c1.
What is the InChIKey of 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
The InChIKey is MBCMEMRMRKGJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O4S/c1-17(2)23-14-34-35(25-6-4-5-7-27(25)39-30(31,32)33)26(23)15-38-20-9-11-21(18(3)12-20)19-8-10-22-24(29(36)37)16-40-28(22)13-19/h4-14,16-17H,15H2,1-3H3,(H,36,37).
What are the key properties of 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid?
6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid has a molecular weight of 566.60 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 24780373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).