4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C12H11N3OS — CID 135654175

IUPAC4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccccc2)c2cn[nH]c2N1
InChIInChI=1S/C12H11N3OS/c16-10-7-17-11(8-4-2-1-3-5-8)9-6-13-15-12(9)14-10/h1-6,11H,7H2,(H2,13,14,15,16)
InChIKeyPITKWDAXRHLEFB-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.18
Rot. Bonds1

About 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135654175) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135654175
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccccc2)c2cn[nH]c2N1
InChIInChI=1S/C12H11N3OS/c16-10-7-17-11(8-4-2-1-3-5-8)9-6-13-15-12(9)14-10/h1-6,11H,7H2,(H2,13,14,15,16)
InChIKeyPITKWDAXRHLEFB-UHFFFAOYSA-N
XLogP2.18
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135654175) is 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CSC(c2ccccc2)c2cn[nH]c2N1.
What is the InChIKey of 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is PITKWDAXRHLEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c16-10-7-17-11(8-4-2-1-3-5-8)9-6-13-15-12(9)14-10/h1-6,11H,7H2,(H2,13,14,15,16).
What are the key properties of 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 245.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135654175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).