tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C28H39N5O4 — CID 137214936

About tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 137214936) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 137214936
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CCC1(n2nc(Nc3ccc(C(C)(C)OC)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H39N5O4/c1-8-28(14-17-32(18-15-28)25(35)37-26(2,3)4)33-21-13-16-29-24(34)22(21)23(31-33)30-20-11-9-19(10-12-20)27(5,6)36-7/h9-13,16H,8,14-15,17-18H2,1-7H3,(H,29,34)(H,30,31)
• InChIKey: BSXGFSGVCOYKQU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 101.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 137214936) is tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CCC1(n2nc(Nc3ccc(C(C)(C)OC)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is BSXGFSGVCOYKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-8-28(14-17-32(18-15-28)25(35)37-26(2,3)4)33-21-13-16-29-24(34)22(21)23(31-33)30-20-11-9-19(10-12-20)27(5,6)36-7/h9-13,16H,8,14-15,17-18H2,1-7H3,(H,29,34)(H,30,31).

What are the key properties of tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-ethyl-4-[3-[4-(2-methoxypropan-2-yl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137214936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).