4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid

C23H22F2N8O4 — CID 155251054

About 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid

4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid (PubChem CID 155251054) has the molecular formula C23H22F2N8O4 and a molecular weight of 512.48 g/mol. Its IUPAC name is 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
• PubChem CID: 155251054
• Molecular Formula: C23H22F2N8O4
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.17
• IUPAC Name: 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
• SMILES: O=C(Nc1cn(-c2ccc(CO)cc2)nc1C(F)F)c1cnn2ccc(N3CCN(C(=O)O)CC3)nc12
• InChI: InChI=1S/C23H22F2N8O4/c24-20(25)19-17(12-33(29-19)15-3-1-14(13-34)2-4-15)27-22(35)16-11-26-32-6-5-18(28-21(16)32)30-7-9-31(10-8-30)23(36)37/h1-6,11-12,20,34H,7-10,13H2,(H,27,35)(H,36,37)
• InChIKey: CFQYOTJELIOWAY-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 141.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid (CID 155251054) is 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid is O=C(Nc1cn(-c2ccc(CO)cc2)nc1C(F)F)c1cnn2ccc(N3CCN(C(=O)O)CC3)nc12.

What is the InChIKey of 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?

The InChIKey is CFQYOTJELIOWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O4/c24-20(25)19-17(12-33(29-19)15-3-1-14(13-34)2-4-15)27-22(35)16-11-26-32-6-5-18(28-21(16)32)30-7-9-31(10-8-30)23(36)37/h1-6,11-12,20,34H,7-10,13H2,(H,27,35)(H,36,37).

What are the key properties of 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?

4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 512.48 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155251054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).