6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid

C23H22ClFN6O4 — CID 155262212

About 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid

6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid (PubChem CID 155262212) has the molecular formula C23H22ClFN6O4 and a molecular weight of 500.92 g/mol. Its IUPAC name is 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid
• PubChem CID: 155262212
• Molecular Formula: C23H22ClFN6O4
• Molecular Weight: 500.92 g/mol
• Exact Mass: 500.14
• IUPAC Name: 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(C2(NC(O)c3cnn4c3CN(C(=O)Nc3ccc(F)c(Cl)c3)CC4)CC2)nc1
• InChI: InChI=1S/C23H22ClFN6O4/c24-16-9-14(2-3-17(16)25)28-22(35)30-7-8-31-18(12-30)15(11-27-31)20(32)29-23(5-6-23)19-4-1-13(10-26-19)21(33)34/h1-4,9-11,20,29,32H,5-8,12H2,(H,28,35)(H,33,34)
• InChIKey: KEMMYOISCGXDTA-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.92
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid (CID 155262212) is 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C2(NC(O)c3cnn4c3CN(C(=O)Nc3ccc(F)c(Cl)c3)CC4)CC2)nc1.

What is the InChIKey of 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid?

The InChIKey is KEMMYOISCGXDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O4/c24-16-9-14(2-3-17(16)25)28-22(35)30-7-8-31-18(12-30)15(11-27-31)20(32)29-23(5-6-23)19-4-1-13(10-26-19)21(33)34/h1-4,9-11,20,29,32H,5-8,12H2,(H,28,35)(H,33,34).

What are the key properties of 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid?

6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid has a molecular weight of 500.92 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[[[5-[(3-chloro-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-hydroxymethyl]amino]cyclopropyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155262212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).