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

C22H27N5OS — CID 135632354

IUPAC4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(Cc2ccccc2)c(C)c1C1SCC(=O)Nc2c1cnn2C(C)(C)C
InChIInChI=1S/C22H27N5OS/c1-14-19(15(2)26(25-14)12-16-9-7-6-8-10-16)20-17-11-23-27(22(3,4)5)21(17)24-18(28)13-29-20/h6-11,20H,12-13H2,1-5H3,(H,24,28)
InChIKeyWLBWQEXABNRTOZ-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.27
Rot. Bonds3

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

4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632354) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632354
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(Cc2ccccc2)c(C)c1C1SCC(=O)Nc2c1cnn2C(C)(C)C
InChIInChI=1S/C22H27N5OS/c1-14-19(15(2)26(25-14)12-16-9-7-6-8-10-16)20-17-11-23-27(22(3,4)5)21(17)24-18(28)13-29-20/h6-11,20H,12-13H2,1-5H3,(H,24,28)
InChIKeyWLBWQEXABNRTOZ-UHFFFAOYSA-N
XLogP4.27
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632354) is 4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(Cc2ccccc2)c(C)c1C1SCC(=O)Nc2c1cnn2C(C)(C)C.
What is the InChIKey of 4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is WLBWQEXABNRTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-14-19(15(2)26(25-14)12-16-9-7-6-8-10-16)20-17-11-23-27(22(3,4)5)21(17)24-18(28)13-29-20/h6-11,20H,12-13H2,1-5H3,(H,24,28).
What are the key properties of 4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 409.56 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).