1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C27H26F3N7O2 — CID 130355155

About 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 130355155) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
• PubChem CID: 130355155
• Molecular Formula: C27H26F3N7O2
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.21
• IUPAC Name: 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
• SMILES: Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CC(F)(F)F)C(=O)[C@H]1c1ccccc1
• InChI: InChI=1S/C27H26F3N7O2/c1-17-23(19-13-31-35(2)14-19)34-37(20-11-7-4-8-12-20)24(17)33-26(39)32-21-15-36(16-27(28,29)30)25(38)22(21)18-9-5-3-6-10-18/h3-14,21-22H,15-16H2,1-2H3,(H2,32,33,39)/t21-,22+/m1/s1
• InChIKey: OYFNURTTYUUHTI-YADHBBJMSA-N
• XLogP: 4.26
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 130355155) is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CC(F)(F)F)C(=O)[C@H]1c1ccccc1.

What is the InChIKey of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

The InChIKey is OYFNURTTYUUHTI-YADHBBJMSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-17-23(19-13-31-35(2)14-19)34-37(20-11-7-4-8-12-20)24(17)33-26(39)32-21-15-36(16-27(28,29)30)25(38)22(21)18-9-5-3-6-10-18/h3-14,21-22H,15-16H2,1-2H3,(H2,32,33,39)/t21-,22+/m1/s1.

What are the key properties of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 537.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4S)-5-oxo-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 130355155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).