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

C18H19N5OS — CID 135658722

IUPAC4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)cc1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C18H19N5OS/c1-11-14(9-22(3)20-11)17-16-12(2)21-23(13-7-5-4-6-8-13)18(16)19-15(24)10-25-17/h4-9,17H,10H2,1-3H3,(H,19,24)
InChIKeyRTJLQSPBPHELOG-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.00
Rot. Bonds2

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

4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135658722) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135658722
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)cc1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C18H19N5OS/c1-11-14(9-22(3)20-11)17-16-12(2)21-23(13-7-5-4-6-8-13)18(16)19-15(24)10-25-17/h4-9,17H,10H2,1-3H3,(H,19,24)
InChIKeyRTJLQSPBPHELOG-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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Related Compounds

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N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135658722) is 4-(1,3-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-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)cc1C1SCC(=O)Nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is RTJLQSPBPHELOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11-14(9-22(3)20-11)17-16-12(2)21-23(13-7-5-4-6-8-13)18(16)19-15(24)10-25-17/h4-9,17H,10H2,1-3H3,(H,19,24).
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-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-(1,3-dimethylpyrazol-4-yl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135658722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).