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

C16H21N5O3S2 — CID 135634481

IUPAC4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(c1cnn(C)c1C)SCC(=O)N2
InChIInChI=1S/C16H21N5O3S2/c1-9-14-15(12-6-17-20(3)10(12)2)25-7-13(22)18-16(14)21(19-9)11-4-5-26(23,24)8-11/h6,11,15H,4-5,7-8H2,1-3H3,(H,18,22)
InChIKeyMTAPAEWPLAFVAE-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.37
Rot. Bonds2

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

4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634481) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634481
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Name4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c2c1C(c1cnn(C)c1C)SCC(=O)N2
InChIInChI=1S/C16H21N5O3S2/c1-9-14-15(12-6-17-20(3)10(12)2)25-7-13(22)18-16(14)21(19-9)11-4-5-26(23,24)8-11/h6,11,15H,4-5,7-8H2,1-3H3,(H,18,22)
InChIKeyMTAPAEWPLAFVAE-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

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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
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-(1,1-dioxidotetrahydrothiophen-3-yl)-3,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
CID 135632387
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
1-tert-butyl-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632630
4-(1,5-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 135632632
4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632839

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634481) is 4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCS(=O)(=O)C2)c2c1C(c1cnn(C)c1C)SCC(=O)N2.
What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is MTAPAEWPLAFVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-9-14-15(12-6-17-20(3)10(12)2)25-7-13(22)18-16(14)21(19-9)11-4-5-26(23,24)8-11/h6,11,15H,4-5,7-8H2,1-3H3,(H,18,22).
What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-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-(1,5-dimethylpyrazol-4-yl)-1-(1,1-dioxothiolan-3-yl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).