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

C13H17N5OS — CID 135632845

IUPAC1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c(C)c1C1SCC(=O)Nc2c1cnn2C
InChIInChI=1S/C13H17N5OS/c1-7-11(8(2)17(3)16-7)12-9-5-14-18(4)13(9)15-10(19)6-20-12/h5,12H,6H2,1-4H3,(H,15,19)
InChIKeyXFNOYSYXHWDOMZ-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.55
Rot. Bonds1

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

1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632845) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632845
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c(C)c1C1SCC(=O)Nc2c1cnn2C
InChIInChI=1S/C13H17N5OS/c1-7-11(8(2)17(3)16-7)12-9-5-14-18(4)13(9)15-10(19)6-20-12/h5,12H,6H2,1-4H3,(H,15,19)
InChIKeyXFNOYSYXHWDOMZ-UHFFFAOYSA-N
XLogP1.55
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632845) is 1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)c(C)c1C1SCC(=O)Nc2c1cnn2C.
What is the InChIKey of 1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XFNOYSYXHWDOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-7-11(8(2)17(3)16-7)12-9-5-14-18(4)13(9)15-10(19)6-20-12/h5,12H,6H2,1-4H3,(H,15,19).
What are the key properties of 1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 291.38 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).