tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

C27H31FN4O3 — CID 91864705

About tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 91864705) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 91864705
• Molecular Formula: C27H31FN4O3
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.24
• IUPAC Name: tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
• SMILES: Cc1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)OC(C)(C)C)CC3C)c1
• InChI: InChI=1S/C27H31FN4O3/c1-17-7-6-8-21(13-17)29-25(33)23-22-16-31(26(34)35-27(3,4)5)14-18(2)24(22)32(30-23)15-19-9-11-20(28)12-10-19/h6-13,18H,14-16H2,1-5H3,(H,29,33)
• InChIKey: QWCPLCSATCRYEN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 91864705) is tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is Cc1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)OC(C)(C)C)CC3C)c1.

What is the InChIKey of tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is QWCPLCSATCRYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-17-7-6-8-21(13-17)29-25(33)23-22-16-31(26(34)35-27(3,4)5)14-18(2)24(22)32(30-23)15-19-9-11-20(28)12-10-19/h6-13,18H,14-16H2,1-5H3,(H,29,33).

What are the key properties of tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?

tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(4-fluorophenyl)methyl]-7-methyl-3-[(3-methylphenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 91864705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).