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

C16H21N5O3S2 — CID 135632387

IUPAC4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1C1SCC(=O)Nc2c1cnn2C
InChIInChI=1S/C16H21N5O3S2/c1-9-14(10(2)21(19-9)11-4-5-26(23,24)8-11)15-12-6-17-20(3)16(12)18-13(22)7-25-15/h6,11,15H,4-5,7-8H2,1-3H3,(H,18,22)
InChIKeyNJBBTWIZIVRSGB-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.37
Rot. Bonds2

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

4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632387) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632387
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Name4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1C1SCC(=O)Nc2c1cnn2C
InChIInChI=1S/C16H21N5O3S2/c1-9-14(10(2)21(19-9)11-4-5-26(23,24)8-11)15-12-6-17-20(3)16(12)18-13(22)7-25-15/h6,11,15H,4-5,7-8H2,1-3H3,(H,18,22)
InChIKeyNJBBTWIZIVRSGB-UHFFFAOYSA-N
XLogP1.37
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-4-(1,5-dimethyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632650
3-methyl-4-(1-methyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135658523
1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640085
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
CID 60419063
N-[1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-yl]-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 71700912
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide
CID 97263506
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propanamide
CID 97263507
4-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
CID 135632272
4-(3,5-dimethyl-1-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)-1H-pyrazol-4-yl)-1,3-dimethyl-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
CID 135632322
4-(1,3-dimethyl-1H-pyrazol-4-yl)-1-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632383
4-(1,3-dimethyl-1H-pyrazol-4-yl)-1,3-dimethyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632491
4-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
CID 135632586

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632387) is 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1C1SCC(=O)Nc2c1cnn2C.
What is the InChIKey of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is NJBBTWIZIVRSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-9-14(10(2)21(19-9)11-4-5-26(23,24)8-11)15-12-6-17-20(3)16(12)18-13(22)7-25-15/h6,11,15H,4-5,7-8H2,1-3H3,(H,18,22).
What are the key properties of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 395.51 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).