tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C19H23N5O2 — CID 123172641

About tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123172641) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123172641
• Molecular Formula: C19H23N5O2
• Molecular Weight: 353.43 g/mol
• Exact Mass: 353.19
• IUPAC Name: tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CC1CN2c1cc(Cn2c#ccn2)ccn1
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)24-13-15-10-16(24)12-23(15)17-9-14(5-7-20-17)11-22-8-4-6-21-22/h5-7,9,15-16H,10-13H2,1-3H3
• InChIKey: DOCYANXGAKLUSD-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.43
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 123172641) is tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1cc(Cn2c#ccn2)ccn1.

What is the InChIKey of tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is DOCYANXGAKLUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-19(2,3)26-18(25)24-13-15-10-16(24)12-23(15)17-9-14(5-7-20-17)11-22-8-4-6-21-22/h5-7,9,15-16H,10-13H2,1-3H3.

What are the key properties of tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 353.43 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-(4,5-didehydropyrazol-1-ylmethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123172641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).