2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide

C20H24F3N3O2S — CID 90615618

IUPAC2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIInChI=1S/C20H24F3N3O2S/c1-13(2)29-15-5-3-14(4-6-15)11-18(27)24-8-9-26-17-7-10-28-12-16(17)19(25-26)20(21,22)23/h3-6,13H,7-12H2,1-2H3,(H,24,27)
InChIKeyRQOFECXDZKVVMZ-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.83
Rot. Bonds7

About 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide

2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide (PubChem CID 90615618) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide
PubChem CID90615618
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide
SMILESCC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIInChI=1S/C20H24F3N3O2S/c1-13(2)29-15-5-3-14(4-6-15)11-18(27)24-8-9-26-17-7-10-28-12-16(17)19(25-26)20(21,22)23/h3-6,13H,7-12H2,1-2H3,(H,24,27)
InChIKeyRQOFECXDZKVVMZ-UHFFFAOYSA-N
XLogP3.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide (CID 90615618) is 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide is CC(C)Sc1ccc(CC(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide?
The InChIKey is RQOFECXDZKVVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-13(2)29-15-5-3-14(4-6-15)11-18(27)24-8-9-26-17-7-10-28-12-16(17)19(25-26)20(21,22)23/h3-6,13H,7-12H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide?
2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide has a molecular weight of 427.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 90615618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).