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

C12H15N5OS — CID 135632906

IUPAC4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1c(C2SCC(=O)Nc3c2cnn3C)cnn1C
InChIInChI=1S/C12H15N5OS/c1-7-8(4-13-16(7)2)11-9-5-14-17(3)12(9)15-10(18)6-19-11/h4-5,11H,6H2,1-3H3,(H,15,18)
InChIKeyKWLIZRXLBIJOBB-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.24
Rot. Bonds1

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

4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632906) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632906
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1c(C2SCC(=O)Nc3c2cnn3C)cnn1C
InChIInChI=1S/C12H15N5OS/c1-7-8(4-13-16(7)2)11-9-5-14-17(3)12(9)15-10(18)6-19-11/h4-5,11H,6H2,1-3H3,(H,15,18)
InChIKeyKWLIZRXLBIJOBB-UHFFFAOYSA-N
XLogP1.24
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.24
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)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632906) is 4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1c(C2SCC(=O)Nc3c2cnn3C)cnn1C.
What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is KWLIZRXLBIJOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-7-8(4-13-16(7)2)11-9-5-14-17(3)12(9)15-10(18)6-19-11/h4-5,11H,6H2,1-3H3,(H,15,18).
What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,5-dimethylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 277.35 g/mol, XLogP of 1.24, 1 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)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).