5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C23H22ClF4N5O3 — CID 24961687

About 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 24961687) has the molecular formula C23H22ClF4N5O3 and a molecular weight of 527.91 g/mol. Its IUPAC name is 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• PubChem CID: 24961687
• Molecular Formula: C23H22ClF4N5O3
• Molecular Weight: 527.91 g/mol
• Exact Mass: 527.13
• IUPAC Name: 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• SMILES: CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C23H22ClF4N5O3/c1-2-32(21(35)16-5-3-4-6-18(16)24)13-22(36,23(26,27)28)12-30-20(34)17-11-31-33(19(17)29)15-9-7-14(25)8-10-15/h3-11,36H,2,12-13,29H2,1H3,(H,30,34)
• InChIKey: DJNOSUSXPUIIRD-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.91
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 24961687) is 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl.

What is the InChIKey of 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The InChIKey is DJNOSUSXPUIIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N5O3/c1-2-32(21(35)16-5-3-4-6-18(16)24)13-22(36,23(26,27)28)12-30-20(34)17-11-31-33(19(17)29)15-9-7-14(25)8-10-15/h3-11,36H,2,12-13,29H2,1H3,(H,30,34).

What are the key properties of 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 527.91 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[[(2-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24961687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).