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

C11H13N5OS — CID 135633008

IUPAC1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1cc(C2SCC(=O)Nc3c2cnn3C)cn1
InChIInChI=1S/C11H13N5OS/c1-15-5-7(3-12-15)10-8-4-13-16(2)11(8)14-9(17)6-18-10/h3-5,10H,6H2,1-2H3,(H,14,17)
InChIKeyMWTWXSRPIHQCNC-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.93
Rot. Bonds1

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

1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135633008) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135633008
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCn1cc(C2SCC(=O)Nc3c2cnn3C)cn1
InChIInChI=1S/C11H13N5OS/c1-15-5-7(3-12-15)10-8-4-13-16(2)11(8)14-9(17)6-18-10/h3-5,10H,6H2,1-2H3,(H,14,17)
InChIKeyMWTWXSRPIHQCNC-UHFFFAOYSA-N
XLogP0.93
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135633008) is 1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cn1cc(C2SCC(=O)Nc3c2cnn3C)cn1.
What is the InChIKey of 1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is MWTWXSRPIHQCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-15-5-7(3-12-15)10-8-4-13-16(2)11(8)14-9(17)6-18-10/h3-5,10H,6H2,1-2H3,(H,14,17).
What are the key properties of 1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 263.33 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135633008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).