3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid

C26H24ClFN4O4 — CID 165023441

About 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid

3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid (PubChem CID 165023441) has the molecular formula C26H24ClFN4O4 and a molecular weight of 510.95 g/mol. Its IUPAC name is 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
• PubChem CID: 165023441
• Molecular Formula: C26H24ClFN4O4
• Molecular Weight: 510.95 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid
• SMILES: CN(C(=O)c1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)CC2)C1(c2cccc(C(=O)O)c2)CC1
• InChI: InChI=1S/C26H24ClFN4O4/c1-30(26(7-8-26)18-4-2-3-17(13-18)25(35)36)24(34)19-14-29-32-10-9-31(15-22(19)32)23(33)12-16-5-6-21(28)20(27)11-16/h2-6,11,13-14H,7-10,12,15H2,1H3,(H,35,36)
• InChIKey: LNDNRCLWEKSEGV-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.95
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?

The IUPAC name of 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid (CID 165023441) is 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid.

What is the SMILES notation for 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?

The canonical SMILES for 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid is CN(C(=O)c1cnn2c1CN(C(=O)Cc1ccc(F)c(Cl)c1)CC2)C1(c2cccc(C(=O)O)c2)CC1.

What is the InChIKey of 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?

The InChIKey is LNDNRCLWEKSEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O4/c1-30(26(7-8-26)18-4-2-3-17(13-18)25(35)36)24(34)19-14-29-32-10-9-31(15-22(19)32)23(33)12-16-5-6-21(28)20(27)11-16/h2-6,11,13-14H,7-10,12,15H2,1H3,(H,35,36).

What are the key properties of 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid?

3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid has a molecular weight of 510.95 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]-methylamino]cyclopropyl]benzoic acid is sourced from PubChem (CID 165023441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).