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

C18H25N5O3S2 — CID 135632322

IUPAC4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c2c1C(c1c(C)nn(C3(C)CCS(=O)(=O)C3)c1C)SCC(=O)N2
InChIInChI=1S/C18H25N5O3S2/c1-10-14(12(3)23(21-10)18(4)6-7-28(25,26)9-18)16-15-11(2)20-22(5)17(15)19-13(24)8-27-16/h16H,6-9H2,1-5H3,(H,19,24)
InChIKeyQMEKPHRXFODZAL-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.85
Rot. Bonds2

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

4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632322) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632322
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c2c1C(c1c(C)nn(C3(C)CCS(=O)(=O)C3)c1C)SCC(=O)N2
InChIInChI=1S/C18H25N5O3S2/c1-10-14(12(3)23(21-10)18(4)6-7-28(25,26)9-18)16-15-11(2)20-22(5)17(15)19-13(24)8-27-16/h16H,6-9H2,1-5H3,(H,19,24)
InChIKeyQMEKPHRXFODZAL-UHFFFAOYSA-N
XLogP1.85
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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
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
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-ethyl-3-methyl-1H-pyrazol-4-yl)-1-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632839
1-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632845
4-(1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632906
4-(1,5-dimethyl-1H-pyrazol-4-yl)-1,3-dimethyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632942
4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,3-dimethyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632956
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-4-(thiophen-3-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135634240
4-cyclohexyl-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135634423
4-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135634481

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632322) is 4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)c2c1C(c1c(C)nn(C3(C)CCS(=O)(=O)C3)c1C)SCC(=O)N2.
What is the InChIKey of 4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is QMEKPHRXFODZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-10-14(12(3)23(21-10)18(4)6-7-28(25,26)9-18)16-15-11(2)20-22(5)17(15)19-13(24)8-27-16/h16H,6-9H2,1-5H3,(H,19,24).
What are the key properties of 4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 423.56 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-yl]-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).