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

C15H21N5OS — CID 135632630

IUPAC1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)cc1C1SCC(=O)Nc2c1cnn2C(C)(C)C
InChIInChI=1S/C15H21N5OS/c1-9-11(7-19(5)18-9)13-10-6-16-20(15(2,3)4)14(10)17-12(21)8-22-13/h6-7,13H,8H2,1-5H3,(H,17,21)
InChIKeyHZQWLBWDGUVSIW-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.45
Rot. Bonds1

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

1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632630) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632630
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)cc1C1SCC(=O)Nc2c1cnn2C(C)(C)C
InChIInChI=1S/C15H21N5OS/c1-9-11(7-19(5)18-9)13-10-6-16-20(15(2,3)4)14(10)17-12(21)8-22-13/h6-7,13H,8H2,1-5H3,(H,17,21)
InChIKeyHZQWLBWDGUVSIW-UHFFFAOYSA-N
XLogP2.45
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632630) is 1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)cc1C1SCC(=O)Nc2c1cnn2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is HZQWLBWDGUVSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-9-11(7-19(5)18-9)13-10-6-16-20(15(2,3)4)14(10)17-12(21)8-22-13/h6-7,13H,8H2,1-5H3,(H,17,21).
What are the key properties of 1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 319.43 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).