3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

C29H22F3N5O2 — CID 69182679

About 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 69182679) has the molecular formula C29H22F3N5O2 and a molecular weight of 529.52 g/mol. Its IUPAC name is 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 69182679
• Molecular Formula: C29H22F3N5O2
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.17
• IUPAC Name: 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: O=c1[nH]c2cc(C(Cc3cnn(Cc4ccccc4C(F)(F)F)c3)c3ccccc3)[nH]c2c(=O)n1C1=CC=C1
• InChI: InChI=1S/C29H22F3N5O2/c30-29(31,32)23-12-5-4-9-20(23)17-36-16-18(15-33-36)13-22(19-7-2-1-3-8-19)24-14-25-26(34-24)27(38)37(28(39)35-25)21-10-6-11-21/h1-12,14-16,22,34H,13,17H2,(H,35,39)
• InChIKey: OJMLOBHBFFBLTG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 88.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 69182679) is 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc(C(Cc3cnn(Cc4ccccc4C(F)(F)F)c3)c3ccccc3)[nH]c2c(=O)n1C1=CC=C1.

What is the InChIKey of 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?

The InChIKey is OJMLOBHBFFBLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O2/c30-29(31,32)23-12-5-4-9-20(23)17-36-16-18(15-33-36)13-22(19-7-2-1-3-8-19)24-14-25-26(34-24)27(38)37(28(39)35-25)21-10-6-11-21/h1-12,14-16,22,34H,13,17H2,(H,35,39).

What are the key properties of 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?

3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 529.52 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclobutadienyl)-6-[1-phenyl-2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 69182679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).