(4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C10H12F3N3OS — CID 136669930

IUPAC(4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CS[C@@H]2C(F)(F)F
InChIInChI=1S/C10H12F3N3OS/c1-5(2)16-9-6(3-14-16)8(10(11,12)13)18-4-7(17)15-9/h3,5,8H,4H2,1-2H3,(H,15,17)/t8-/m0/s1
InChIKeyQGSBCYPYPSUXJP-QMMMGPOBSA-N
MW279.29 g/mol
LogP2.75
Rot. Bonds1

About (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669930) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136669930
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC Name(4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CS[C@@H]2C(F)(F)F
InChIInChI=1S/C10H12F3N3OS/c1-5(2)16-9-6(3-14-16)8(10(11,12)13)18-4-7(17)15-9/h3,5,8H,4H2,1-2H3,(H,15,17)/t8-/m0/s1
InChIKeyQGSBCYPYPSUXJP-QMMMGPOBSA-N
XLogP2.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136669930) is (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)n1ncc2c1NC(=O)CS[C@@H]2C(F)(F)F.
What is the InChIKey of (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is QGSBCYPYPSUXJP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c1-5(2)16-9-6(3-14-16)8(10(11,12)13)18-4-7(17)15-9/h3,5,8H,4H2,1-2H3,(H,15,17)/t8-/m0/s1.
What are the key properties of (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 279.29 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).