1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide

C30H26N6O4 — CID 136615299

About 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide

1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 136615299) has the molecular formula C30H26N6O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 136615299
• Molecular Formula: C30H26N6O4
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.20
• IUPAC Name: 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1ccc(N2CC(C(=O)Nc3cc(-c4ccco4)nn3-c3nc(-c4ccccc4)cc(=O)[nH]3)CC2=O)cc1C
• InChI: InChI=1S/C30H26N6O4/c1-18-10-11-22(13-19(18)2)35-17-21(14-28(35)38)29(39)32-26-15-24(25-9-6-12-40-25)34-36(26)30-31-23(16-27(37)33-30)20-7-4-3-5-8-20/h3-13,15-16,21H,14,17H2,1-2H3,(H,32,39)(H,31,33,37)
• InChIKey: CHERGAWGAHVBSR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 126.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide (CID 136615299) is 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3cc(-c4ccco4)nn3-c3nc(-c4ccccc4)cc(=O)[nH]3)CC2=O)cc1C.

What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is CHERGAWGAHVBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O4/c1-18-10-11-22(13-19(18)2)35-17-21(14-28(35)38)29(39)32-26-15-24(25-9-6-12-40-25)34-36(26)30-31-23(16-27(37)33-30)20-7-4-3-5-8-20/h3-13,15-16,21H,14,17H2,1-2H3,(H,32,39)(H,31,33,37).

What are the key properties of 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?

1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-N-[3-(furan-2-yl)-1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 136615299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).