1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea

C23H26F3N5O — CID 162590903

About 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea

1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea (PubChem CID 162590903) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea
• PubChem CID: 162590903
• Molecular Formula: C23H26F3N5O
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.21
• IUPAC Name: 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea
• SMILES: C=CC(=C)n1nc2c(c1NC(=O)NC1CN(CC(F)F)CC1c1ccc(F)cc1)CCC2
• InChI: InChI=1S/C23H26F3N5O/c1-3-14(2)31-22(17-5-4-6-19(17)29-31)28-23(32)27-20-12-30(13-21(25)26)11-18(20)15-7-9-16(24)10-8-15/h3,7-10,18,20-21H,1-2,4-6,11-13H2,(H2,27,28,32)
• InChIKey: KREQGIUMKXGMHS-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea (CID 162590903) is 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea is C=CC(=C)n1nc2c(c1NC(=O)NC1CN(CC(F)F)CC1c1ccc(F)cc1)CCC2.

What is the InChIKey of 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea?

The InChIKey is KREQGIUMKXGMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-3-14(2)31-22(17-5-4-6-19(17)29-31)28-23(32)27-20-12-30(13-21(25)26)11-18(20)15-7-9-16(24)10-8-15/h3,7-10,18,20-21H,1-2,4-6,11-13H2,(H2,27,28,32).

What are the key properties of 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea?

1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea has a molecular weight of 445.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-buta-1,3-dien-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[1-(2,2-difluoroethyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 162590903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).