1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C13H13N3OS — CID 135632641

IUPAC1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1ncc2c1NC(=O)CSC2c1ccccc1
InChIInChI=1S/C13H13N3OS/c1-16-13-10(7-14-16)12(18-8-11(17)15-13)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3,(H,15,17)
InChIKeyVMFSEUOWYOCPEU-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.19
Rot. Bonds1

About 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632641) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632641
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1ncc2c1NC(=O)CSC2c1ccccc1
InChIInChI=1S/C13H13N3OS/c1-16-13-10(7-14-16)12(18-8-11(17)15-13)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3,(H,15,17)
InChIKeyVMFSEUOWYOCPEU-UHFFFAOYSA-N
XLogP2.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632839
4-(7-oxo-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135635538
4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654175
4-[4-(2-phenylethoxy)phenyl]-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635452
4-[(4S)-4-(1,5-dimethylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]benzoic acid
CID 136854217
(5R)-5-(1,5-dimethylpyrazol-4-yl)-1,5-dihydrothieno[3,2-e][1,4]thiazepin-2-one
CID 95389574
methyl 4-[(4R)-1-cyclopentyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoate
CID 136854160
1-methyl-4-(2-phenyl-1,3-thiazol-5-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169412587
(4R)-1-[(4-chlorophenyl)methyl]-4-(3-hydroxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136667213
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669748
(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136667148
(4R)-1-pentan-3-yl-4-phenyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 933455

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632641) is 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cn1ncc2c1NC(=O)CSC2c1ccccc1.
What is the InChIKey of 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is VMFSEUOWYOCPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-16-13-10(7-14-16)12(18-8-11(17)15-13)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3,(H,15,17).
What are the key properties of 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 259.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).