3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide

C28H32N6O3 — CID 142992700

About 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide

3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 142992700) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
• PubChem CID: 142992700
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
• SMILES: C=C(c1cccc(OCC(=O)N2CCC(N)C2)c1)c1cnn(-c2cc(C(=O)NC3CC3)ccc2C)c1N
• InChI: InChI=1S/C28H32N6O3/c1-17-6-7-20(28(36)32-22-8-9-22)13-25(17)34-27(30)24(14-31-34)18(2)19-4-3-5-23(12-19)37-16-26(35)33-11-10-21(29)15-33/h3-7,12-14,21-22H,2,8-11,15-16,29-30H2,1H3,(H,32,36)
• InChIKey: QAGXOSUXZATZBT-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 128.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?

The IUPAC name of 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide (CID 142992700) is 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide.

What is the SMILES notation for 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?

The canonical SMILES for 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide is C=C(c1cccc(OCC(=O)N2CCC(N)C2)c1)c1cnn(-c2cc(C(=O)NC3CC3)ccc2C)c1N.

What is the InChIKey of 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?

The InChIKey is QAGXOSUXZATZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-17-6-7-20(28(36)32-22-8-9-22)13-25(17)34-27(30)24(14-31-34)18(2)19-4-3-5-23(12-19)37-16-26(35)33-11-10-21(29)15-33/h3-7,12-14,21-22H,2,8-11,15-16,29-30H2,1H3,(H,32,36).

What are the key properties of 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide?

3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 500.60 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-4-[1-[3-[2-(3-aminopyrrolidin-1-yl)-2-oxoethoxy]phenyl]ethenyl]pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 142992700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).