tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

C33H28ClN5O4 — CID 135146910

About tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 135146910) has the molecular formula C33H28ClN5O4 and a molecular weight of 594.07 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
• PubChem CID: 135146910
• Molecular Formula: C33H28ClN5O4
• Molecular Weight: 594.07 g/mol
• Exact Mass: 593.18
• IUPAC Name: tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
• SMILES: Cc1c(-c2nc3cc(C=O)cc(C#N)c3o2)cccc1-c1cccc(-n2cc3c(n2)CN(C(=O)OC(C)(C)C)CC3)c1Cl
• InChI: InChI=1S/C33H28ClN5O4/c1-19-23(7-5-8-24(19)31-36-26-14-20(18-40)13-22(15-35)30(26)42-31)25-9-6-10-28(29(25)34)39-16-21-11-12-38(17-27(21)37-39)32(41)43-33(2,3)4/h5-10,13-14,16,18H,11-12,17H2,1-4H3
• InChIKey: IYTCOPTTXYVIOY-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 114.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.07
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (CID 135146910) is tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is Cc1c(-c2nc3cc(C=O)cc(C#N)c3o2)cccc1-c1cccc(-n2cc3c(n2)CN(C(=O)OC(C)(C)C)CC3)c1Cl.

What is the InChIKey of tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?

The InChIKey is IYTCOPTTXYVIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN5O4/c1-19-23(7-5-8-24(19)31-36-26-14-20(18-40)13-22(15-35)30(26)42-31)25-9-6-10-28(29(25)34)39-16-21-11-12-38(17-27(21)37-39)32(41)43-33(2,3)4/h5-10,13-14,16,18H,11-12,17H2,1-4H3.

What are the key properties of tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?

tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 594.07 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-chloro-3-[3-(7-cyano-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 135146910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).