tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C19H21N5O3 — CID 84575348

About tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 84575348) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
• PubChem CID: 84575348
• Molecular Formula: C19H21N5O3
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.16
• IUPAC Name: tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(C(=O)Nc3ccc(C#N)cc3)n[nH]c2C1
• InChI: InChI=1S/C19H21N5O3/c1-19(2,3)27-18(26)24-9-8-14-15(11-24)22-23-16(14)17(25)21-13-6-4-12(10-20)5-7-13/h4-7H,8-9,11H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: CHRDCRKHPOUTNU-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 84575348) is tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C(=O)Nc3ccc(C#N)cc3)n[nH]c2C1.

What is the InChIKey of tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?

The InChIKey is CHRDCRKHPOUTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-19(2,3)27-18(26)24-9-8-14-15(11-24)22-23-16(14)17(25)21-13-6-4-12(10-20)5-7-13/h4-7H,8-9,11H2,1-3H3,(H,21,25)(H,22,23).

What are the key properties of tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?

tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4-cyanophenyl)carbamoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 84575348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).