4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C16H15N5O2S — CID 135635299

IUPAC4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-c2[nH]ncc2C2SCC(=O)Nc3[nH]ncc32)cc1
InChIInChI=1S/C16H15N5O2S/c1-23-10-4-2-9(3-5-10)14-11(6-17-20-14)15-12-7-18-21-16(12)19-13(22)8-24-15/h2-7,15H,8H2,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyKZFGIPPUNCFGBX-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.58
Rot. Bonds3

About 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135635299) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135635299
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1ccc(-c2[nH]ncc2C2SCC(=O)Nc3[nH]ncc32)cc1
InChIInChI=1S/C16H15N5O2S/c1-23-10-4-2-9(3-5-10)14-11(6-17-20-14)15-12-7-18-21-16(12)19-13(22)8-24-15/h2-7,15H,8H2,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyKZFGIPPUNCFGBX-UHFFFAOYSA-N
XLogP2.58
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135635299) is 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1ccc(-c2[nH]ncc2C2SCC(=O)Nc3[nH]ncc32)cc1.
What is the InChIKey of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is KZFGIPPUNCFGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-23-10-4-2-9(3-5-10)14-11(6-17-20-14)15-12-7-18-21-16(12)19-13(22)8-24-15/h2-7,15H,8H2,1H3,(H,17,20)(H2,18,19,21,22).
What are the key properties of 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 341.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135635299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).