2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone

C38H33F6N5O8S4 — CID 159791472

IUPAC2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCOCC3)s2)c1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)O)s2)c1
InChIInChI=1S/C21H20F3N3O4S2.C17H13F3N2O4S2/c1-33(29,30)15-4-2-3-14(11-15)17-5-6-18(32-17)16-12-19(21(22,23)24)25-27(16)13-20(28)26-7-9-31-10-8-26;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/h2-6,11-12H,7-10,13H2,1H3;2-8H,9H2,1H3,(H,23,24)
InChIKeyNIPNWSZJEZQNAS-UHFFFAOYSA-N
MW929.96 g/mol
LogP7.35
Rot. Bonds10

About 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 159791472) has the molecular formula C38H33F6N5O8S4 and a molecular weight of 929.96 g/mol. Its IUPAC name is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID159791472
Molecular FormulaC38H33F6N5O8S4
Molecular Weight929.96 g/mol
Exact Mass929.11
IUPAC Name2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCOCC3)s2)c1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)O)s2)c1
InChIInChI=1S/C21H20F3N3O4S2.C17H13F3N2O4S2/c1-33(29,30)15-4-2-3-14(11-15)17-5-6-18(32-17)16-12-19(21(22,23)24)25-27(16)13-20(28)26-7-9-31-10-8-26;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/h2-6,11-12H,7-10,13H2,1H3;2-8H,9H2,1H3,(H,23,24)
InChIKeyNIPNWSZJEZQNAS-UHFFFAOYSA-N
XLogP7.35
TPSA170.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.96
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 159791472) is 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)N3CCOCC3)s2)c1.CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)O)s2)c1.
What is the InChIKey of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is NIPNWSZJEZQNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2.C17H13F3N2O4S2/c1-33(29,30)15-4-2-3-14(11-15)17-5-6-18(32-17)16-12-19(21(22,23)24)25-27(16)13-20(28)26-7-9-31-10-8-26;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/h2-6,11-12H,7-10,13H2,1H3;2-8H,9H2,1H3,(H,23,24).
What are the key properties of 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 929.96 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 159791472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).