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

C25H22ClFN4O4 — CID 164990358

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

3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 164990358) has the molecular formula C25H22ClFN4O4 and a molecular weight of 496.93 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]amino]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]amino]cyclopropyl]benzoic acid
• PubChem CID: 164990358
• Molecular Formula: C25H22ClFN4O4
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.13
• IUPAC Name: 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1cccc(C2(NC(=O)c3cnn4c3CN(C(=O)Cc3ccc(F)c(Cl)c3)CC4)CC2)c1
• InChI: InChI=1S/C25H22ClFN4O4/c26-19-10-15(4-5-20(19)27)11-22(32)30-8-9-31-21(14-30)18(13-28-31)23(33)29-25(6-7-25)17-3-1-2-16(12-17)24(34)35/h1-5,10,12-13H,6-9,11,14H2,(H,29,33)(H,34,35)
• InChIKey: GTMXCABZDKOWQT-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
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]amino]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]amino]cyclopropyl]benzoic acid (CID 164990358) is 3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]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]amino]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]amino]cyclopropyl]benzoic acid is O=C(O)c1cccc(C2(NC(=O)c3cnn4c3CN(C(=O)Cc3ccc(F)c(Cl)c3)CC4)CC2)c1.

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]amino]cyclopropyl]benzoic acid?

The InChIKey is GTMXCABZDKOWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O4/c26-19-10-15(4-5-20(19)27)11-22(32)30-8-9-31-21(14-30)18(13-28-31)23(33)29-25(6-7-25)17-3-1-2-16(12-17)24(34)35/h1-5,10,12-13H,6-9,11,14H2,(H,29,33)(H,34,35).

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]amino]cyclopropyl]benzoic acid?

3-[1-[[5-[2-(3-chloro-4-fluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 496.93 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 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]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 164990358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).