tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C30H32Cl2FN5O4 — CID 123523387

About tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 123523387) has the molecular formula C30H32Cl2FN5O4 and a molecular weight of 616.52 g/mol. Its IUPAC name is tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 123523387
• Molecular Formula: C30H32Cl2FN5O4
• Molecular Weight: 616.52 g/mol
• Exact Mass: 615.18
• IUPAC Name: tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(=Cc2ccc(F)cc2)c2c(c(C(=O)N(O)N3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1
• InChI: InChI=1S/C30H32Cl2FN5O4/c1-30(2,3)42-29(40)35-17-20(15-19-7-10-22(33)11-8-19)27-23(18-35)26(28(39)38(41)36-13-5-4-6-14-36)34-37(27)25-12-9-21(31)16-24(25)32/h7-12,15-16,41H,4-6,13-14,17-18H2,1-3H3
• InChIKey: KEAYVKGMFQYUTN-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 123523387) is tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CC(=Cc2ccc(F)cc2)c2c(c(C(=O)N(O)N3CCCCC3)nn2-c2ccc(Cl)cc2Cl)C1.

What is the InChIKey of tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is KEAYVKGMFQYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O4/c1-30(2,3)42-29(40)35-17-20(15-19-7-10-22(33)11-8-19)27-23(18-35)26(28(39)38(41)36-13-5-4-6-14-36)34-37(27)25-12-9-21(31)16-24(25)32/h7-12,15-16,41H,4-6,13-14,17-18H2,1-3H3.

What are the key properties of tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?

tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 616.52 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 123523387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).