3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H18F3N3OS — CID 135546836

IUPAC3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccccc1-n1nc(C)c2c1NC(=O)CSC2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H18F3N3OS/c1-12-7-3-6-10-16(12)27-20-18(13(2)26-27)19(29-11-17(28)25-20)14-8-4-5-9-15(14)21(22,23)24/h3-10,19H,11H2,1-2H3,(H,25,28)
InChIKeyXSBNRGVDMPDEAV-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.28
Rot. Bonds2

About 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135546836) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135546836
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccccc1-n1nc(C)c2c1NC(=O)CSC2c1ccccc1C(F)(F)F
InChIInChI=1S/C21H18F3N3OS/c1-12-7-3-6-10-16(12)27-20-18(13(2)26-27)19(29-11-17(28)25-20)14-8-4-5-9-15(14)21(22,23)24/h3-10,19H,11H2,1-2H3,(H,25,28)
InChIKeyXSBNRGVDMPDEAV-UHFFFAOYSA-N
XLogP5.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 5159937
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-N-[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]acetamide
CID 135185926
N-[(4-fluorophenyl)methyl]-2-[2-oxo-2-[[1-phenyl-3-(2,4,5-trimethylphenyl)pyrazol-5-yl]amino]ethyl]sulfanylacetamide
CID 135185931
4-[4-(Dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546839
3-Methyl-1-(4-methylphenyl)-4-(thiophen-3-YL)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135823711
(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-phenylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136254243
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 2348506
N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 3238449
(2Z)-N-[2-(4-fluorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide
CID 6027952
1-(4-Ethylphenyl)-3-methyl-4-(2-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546828
4-(2-Chlorophenyl)-3-methyl-1-(3-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546833
4-(4-Chlorophenyl)-3-methyl-1-(2-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546837

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135546836) is 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccccc1-n1nc(C)c2c1NC(=O)CSC2c1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XSBNRGVDMPDEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-12-7-3-6-10-16(12)27-20-18(13(2)26-27)19(29-11-17(28)25-20)14-8-4-5-9-15(14)21(22,23)24/h3-10,19H,11H2,1-2H3,(H,25,28).
What are the key properties of 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 417.46 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135546836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).