2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one

C28H29N3O3 — CID 108809786

About 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one

2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one (PubChem CID 108809786) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one.

Molecular Properties

• Compound Name: 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one
• PubChem CID: 108809786
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one
• SMILES: Cc1cc(C)c2oc(-c3ccc(C(=O)N4CCc5c(cnn5C(C)(C)C)C4)cc3)cc(=O)c2c1
• InChI: InChI=1S/C28H29N3O3/c1-17-12-18(2)26-22(13-17)24(32)14-25(34-26)19-6-8-20(9-7-19)27(33)30-11-10-23-21(16-30)15-29-31(23)28(3,4)5/h6-9,12-15H,10-11,16H2,1-5H3
• InChIKey: AYBSVPAYPRIWLJ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 68.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one?

The IUPAC name of 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one (CID 108809786) is 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one.

What is the SMILES notation for 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one?

The canonical SMILES for 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one is Cc1cc(C)c2oc(-c3ccc(C(=O)N4CCc5c(cnn5C(C)(C)C)C4)cc3)cc(=O)c2c1.

What is the InChIKey of 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one?

The InChIKey is AYBSVPAYPRIWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-17-12-18(2)26-22(13-17)24(32)14-25(34-26)19-6-8-20(9-7-19)27(33)30-11-10-23-21(16-30)15-29-31(23)28(3,4)5/h6-9,12-15H,10-11,16H2,1-5H3.

What are the key properties of 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one?

2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one has a molecular weight of 455.56 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]-6,8-dimethylchromen-4-one is sourced from PubChem (CID 108809786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).