tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate

C27H37N7O3 — CID 163472771

About tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate (PubChem CID 163472771) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate
• PubChem CID: 163472771
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate
• SMILES: CN(CCC1(C)CC(n2nc(-c3cnn(Cc4ccccc4)c3)c(C(N)=O)c2N)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H37N7O3/c1-26(2,3)37-25(36)32(5)12-11-27(4)13-20(14-27)34-23(28)21(24(29)35)22(31-34)19-15-30-33(17-19)16-18-9-7-6-8-10-18/h6-10,15,17,20H,11-14,16,28H2,1-5H3,(H2,29,35)
• InChIKey: BXXQWYNTFDIOLV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate (CID 163472771) is tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate is CN(CCC1(C)CC(n2nc(-c3cnn(Cc4ccccc4)c3)c(C(N)=O)c2N)C1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate?

The InChIKey is BXXQWYNTFDIOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-26(2,3)37-25(36)32(5)12-11-27(4)13-20(14-27)34-23(28)21(24(29)35)22(31-34)19-15-30-33(17-19)16-18-9-7-6-8-10-18/h6-10,15,17,20H,11-14,16,28H2,1-5H3,(H2,29,35).

What are the key properties of tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate has a molecular weight of 507.64 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-1-methylcyclobutyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 163472771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).