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

C18H19N5OS — CID 135658155

IUPAC4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1cnn(C)c1C)SCC(=O)N2
InChIInChI=1S/C18H19N5OS/c1-11-16-17(14-9-19-22(3)12(14)2)25-10-15(24)20-18(16)23(21-11)13-7-5-4-6-8-13/h4-9,17H,10H2,1-3H3,(H,20,24)
InChIKeyLAISODOFNFIEIC-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.00
Rot. Bonds2

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

4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135658155) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135658155
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccc2)c2c1C(c1cnn(C)c1C)SCC(=O)N2
InChIInChI=1S/C18H19N5OS/c1-11-16-17(14-9-19-22(3)12(14)2)25-10-15(24)20-18(16)23(21-11)13-7-5-4-6-8-13/h4-9,17H,10H2,1-3H3,(H,20,24)
InChIKeyLAISODOFNFIEIC-UHFFFAOYSA-N
XLogP3.00
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135658155) is 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccccc2)c2c1C(c1cnn(C)c1C)SCC(=O)N2.
What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is LAISODOFNFIEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11-16-17(14-9-19-22(3)12(14)2)25-10-15(24)20-18(16)23(21-11)13-7-5-4-6-8-13/h4-9,17H,10H2,1-3H3,(H,20,24).
What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 353.45 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135658155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).