3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole

C21H22FN5S — CID 47080737

About 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole

3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole (PubChem CID 47080737) has the molecular formula C21H22FN5S and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole.

Molecular Properties

• Compound Name: 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole
• PubChem CID: 47080737
• Molecular Formula: C21H22FN5S
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.16
• IUPAC Name: 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole
• SMILES: C=CCn1c(SCc2nn(-c3ccc(F)cc3)c3c2CCC3)nnc1C1CC1
• InChI: InChI=1S/C21H22FN5S/c1-2-12-26-20(14-6-7-14)23-24-21(26)28-13-18-17-4-3-5-19(17)27(25-18)16-10-8-15(22)9-11-16/h2,8-11,14H,1,3-7,12-13H2
• InChIKey: ATYCGRHLTFUEST-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole?

The IUPAC name of 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole (CID 47080737) is 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole.

What is the SMILES notation for 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole?

The canonical SMILES for 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole is C=CCn1c(SCc2nn(-c3ccc(F)cc3)c3c2CCC3)nnc1C1CC1.

What is the InChIKey of 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole?

The InChIKey is ATYCGRHLTFUEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5S/c1-2-12-26-20(14-6-7-14)23-24-21(26)28-13-18-17-4-3-5-19(17)27(25-18)16-10-8-15(22)9-11-16/h2,8-11,14H,1,3-7,12-13H2.

What are the key properties of 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole?

3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole has a molecular weight of 395.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole is sourced from PubChem (CID 47080737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).