6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C25H27ClF3N5O2 — CID 59405111

About 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 59405111) has the molecular formula C25H27ClF3N5O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 59405111
• Molecular Formula: C25H27ClF3N5O2
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.18
• IUPAC Name: 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: CCCCCn1c(=O)n(CCCc2cnn(Cc3cccc(C(F)(F)F)c3)c2)c(=O)c2[nH]c(Cl)cc21
• InChI: InChI=1S/C25H27ClF3N5O2/c1-2-3-4-10-33-20-13-21(26)31-22(20)23(35)34(24(33)36)11-6-8-18-14-30-32(16-18)15-17-7-5-9-19(12-17)25(27,28)29/h5,7,9,12-14,16,31H,2-4,6,8,10-11,15H2,1H3
• InChIKey: YOMFZLLRBSSERZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 77.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 59405111) is 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCCCCn1c(=O)n(CCCc2cnn(Cc3cccc(C(F)(F)F)c3)c2)c(=O)c2[nH]c(Cl)cc21.

What is the InChIKey of 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

The InChIKey is YOMFZLLRBSSERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5O2/c1-2-3-4-10-33-20-13-21(26)31-22(20)23(35)34(24(33)36)11-6-8-18-14-30-32(16-18)15-17-7-5-9-19(12-17)25(27,28)29/h5,7,9,12-14,16,31H,2-4,6,8,10-11,15H2,1H3.

What are the key properties of 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?

6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 521.97 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 59405111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).