methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C36H32F6N4O9S4 — CID 157154180

IUPACmethanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCO.COC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)O)s2)c1
InChIInChI=1S/C18H15F3N2O4S2.C17H13F3N2O4S2.CH4O/c1-27-17(24)10-23-13(9-16(22-23)18(19,20)21)15-7-6-14(28-15)11-4-3-5-12(8-11)29(2,25)26;1-28(25,26)11-4-2-3-10(7-11)13-5-6-14(27-13)12-8-15(17(18,19)20)21-22(12)9-16(23)24;1-2/h3-9H,10H2,1-2H3;2-8H,9H2,1H3,(H,23,24);2H,1H3
InChIKeyALPQCODVBVDMEP-UHFFFAOYSA-N
MW906.93 g/mol
LogP7.27
Rot. Bonds10

About methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 157154180) has the molecular formula C36H32F6N4O9S4 and a molecular weight of 906.93 g/mol. Its IUPAC name is methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Namemethanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID157154180
Molecular FormulaC36H32F6N4O9S4
Molecular Weight906.93 g/mol
Exact Mass906.10
IUPAC Namemethanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCO.COC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)O)s2)c1
InChIInChI=1S/C18H15F3N2O4S2.C17H13F3N2O4S2.CH4O/c1-27-17(24)10-23-13(9-16(22-23)18(19,20)21)15-7-6-14(28-15)11-4-3-5-12(8-11)29(2,25)26;1-28(25,26)11-4-2-3-10(7-11)13-5-6-14(27-13)12-8-15(17(18,19)20)21-22(12)9-16(23)24;1-2/h3-9H,10H2,1-2H3;2-8H,9H2,1H3,(H,23,24);2H,1H3
InChIKeyALPQCODVBVDMEP-UHFFFAOYSA-N
XLogP7.27
TPSA187.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.93
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 59631642
Methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 59631798
2-[5-[5-(3-Methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 68655815
2-(Diethylamino)ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71726503
2-(Dimethylamino)ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71726631
Methyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71728293
Ethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71728294
Methylsulfanylmethyl 2-[5-[5-(3-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 71728295
methyl 2-(5-(5-(3-(methylsulfonyl)phenyl)thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 89782771
2-(dimethylamino)ethyl 2-(5-(5-(3-(methylsulfonyl)phenyl)thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 89782860
methylthiomethyl 2-(5-(3'-(methylsulfonyl)biphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 89782949
ethyl 2-(5-(5-(3-(methylsulfonyl)phenyl)thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 89783120

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 157154180) is methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is CO.COC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)O)s2)c1.
What is the InChIKey of methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is ALPQCODVBVDMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S2.C17H13F3N2O4S2.CH4O/c1-27-17(24)10-23-13(9-16(22-23)18(19,20)21)15-7-6-14(28-15)11-4-3-5-12(8-11)29(2,25)26;1-28(25,26)11-4-2-3-10(7-11)13-5-6-14(27-13)12-8-15(17(18,19)20)21-22(12)9-16(23)24;1-2/h3-9H,10H2,1-2H3;2-8H,9H2,1H3,(H,23,24);2H,1H3.
What are the key properties of methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 906.93 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetate;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 157154180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).