4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C13H17N5OS — CID 135632839

IUPAC4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCn1cc(C2SCC(=O)Nc3c2cnn3C)c(C)n1
InChIInChI=1S/C13H17N5OS/c1-4-18-6-10(8(2)16-18)12-9-5-14-17(3)13(9)15-11(19)7-20-12/h5-6,12H,4,7H2,1-3H3,(H,15,19)
InChIKeyKIICGAUHFNPUMY-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.72
Rot. Bonds2

About 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632839) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632839
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCCn1cc(C2SCC(=O)Nc3c2cnn3C)c(C)n1
InChIInChI=1S/C13H17N5OS/c1-4-18-6-10(8(2)16-18)12-9-5-14-17(3)13(9)15-11(19)7-20-12/h5-6,12H,4,7H2,1-3H3,(H,15,19)
InChIKeyKIICGAUHFNPUMY-UHFFFAOYSA-N
XLogP1.72
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632641
4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632491
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
(2R,4S)-2-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 51673907
(4S)-3-methyl-4-(1-methylpyrazol-4-yl)-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669554
1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640049
4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135554126
(4S)-4-(5-bromo-2-fluorophenyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136667130
ethyl 2-[(4R)-3-methyl-4-(1-methylpyrazol-4-yl)-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-1-yl]acetate
CID 136669564
(8R)-8-(1,5-dimethylpyrazol-4-yl)-1-(4-fluorophenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
CID 96557548
(4S)-1-(2-fluorophenyl)-4-(2-oxo-1H-pyridin-3-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136667148

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632839) is 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CCn1cc(C2SCC(=O)Nc3c2cnn3C)c(C)n1.
What is the InChIKey of 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is KIICGAUHFNPUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-4-18-6-10(8(2)16-18)12-9-5-14-17(3)13(9)15-11(19)7-20-12/h5-6,12H,4,7H2,1-3H3,(H,15,19).
What are the key properties of 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 291.38 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).