3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C19H19FN4O2S — CID 60591783

About 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 60591783) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
• PubChem CID: 60591783
• Molecular Formula: C19H19FN4O2S
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.12
• IUPAC Name: 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
• SMILES: O=C1NC2(CCSC2)C(=O)N1Cc1nn(-c2ccc(F)cc2)c2c1CCC2
• InChI: InChI=1S/C19H19FN4O2S/c20-12-4-6-13(7-5-12)24-16-3-1-2-14(16)15(22-24)10-23-17(25)19(21-18(23)26)8-9-27-11-19/h4-7H,1-3,8-11H2,(H,21,26)
• InChIKey: XHAXXPQSOKWNTR-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 60591783) is 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCSC2)C(=O)N1Cc1nn(-c2ccc(F)cc2)c2c1CCC2.

What is the InChIKey of 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

The InChIKey is XHAXXPQSOKWNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c20-12-4-6-13(7-5-12)24-16-3-1-2-14(16)15(22-24)10-23-17(25)19(21-18(23)26)8-9-27-11-19/h4-7H,1-3,8-11H2,(H,21,26).

What are the key properties of 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?

3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 386.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 60591783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).