tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea

C30H34ClFN8O5 — CID 118272036

About tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea

tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea (PubChem CID 118272036) has the molecular formula C30H34ClFN8O5 and a molecular weight of 641.10 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea
• PubChem CID: 118272036
• Molecular Formula: C30H34ClFN8O5
• Molecular Weight: 641.10 g/mol
• Exact Mass: 640.23
• IUPAC Name: tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea
• SMILES: CCOc1n[nH]c2cc(NC(=O)NC(C)c3ccc(F)cc3)ncc12.CCOc1nn(C(=O)OC(C)(C)C)c2cc(Cl)ncc12
• InChI: InChI=1S/C17H18FN5O2.C13H16ClN3O3/c1-3-25-16-13-9-19-15(8-14(13)22-23-16)21-17(24)20-10(2)11-4-6-12(18)7-5-11;1-5-19-11-8-7-15-10(14)6-9(8)17(16-11)12(18)20-13(2,3)4/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,24);6-7H,5H2,1-4H3
• InChIKey: OPZUPBSQHXLLAX-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 158.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.10
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea?

The IUPAC name of tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea (CID 118272036) is tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea.

What is the SMILES notation for tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea?

The canonical SMILES for tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea is CCOc1n[nH]c2cc(NC(=O)NC(C)c3ccc(F)cc3)ncc12.CCOc1nn(C(=O)OC(C)(C)C)c2cc(Cl)ncc12.

What is the InChIKey of tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea?

The InChIKey is OPZUPBSQHXLLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2.C13H16ClN3O3/c1-3-25-16-13-9-19-15(8-14(13)22-23-16)21-17(24)20-10(2)11-4-6-12(18)7-5-11;1-5-19-11-8-7-15-10(14)6-9(8)17(16-11)12(18)20-13(2,3)4/h4-10H,3H2,1-2H3,(H,22,23)(H2,19,20,21,24);6-7H,5H2,1-4H3.

What are the key properties of tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea?

tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea has a molecular weight of 641.10 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 118272036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).