tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C26H30ClN7O2 — CID 129255296

About tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 129255296) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 129255296
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(Cl)c5)c4)c(C#N)c3N)C2)C1
• InChI: InChI=1S/C26H30ClN7O2/c1-25(2,3)36-24(35)32-8-7-26(16-32)10-20(11-26)34-23(29)21(12-28)22(31-34)18-13-30-33(15-18)14-17-5-4-6-19(27)9-17/h4-6,9,13,15,20H,7-8,10-11,14,16,29H2,1-3H3
• InChIKey: DGDTURTXHKUSEE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 129255296) is tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5cccc(Cl)c5)c4)c(C#N)c3N)C2)C1.

What is the InChIKey of tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is DGDTURTXHKUSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-25(2,3)36-24(35)32-8-7-26(16-32)10-20(11-26)34-23(29)21(12-28)22(31-34)18-13-30-33(15-18)14-17-5-4-6-19(27)9-17/h4-6,9,13,15,20H,7-8,10-11,14,16,29H2,1-3H3.

What are the key properties of tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 508.03 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 129255296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).