5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C23H21Cl2F4N5O4 — CID 25028375

About 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 25028375) has the molecular formula C23H21Cl2F4N5O4 and a molecular weight of 578.35 g/mol. Its IUPAC name is 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• PubChem CID: 25028375
• Molecular Formula: C23H21Cl2F4N5O4
• Molecular Weight: 578.35 g/mol
• Exact Mass: 577.09
• IUPAC Name: 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• SMILES: Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(Cl)cccc2Cl)C(F)(F)F)cnn1-c1ccc(F)cc1
• InChI: InChI=1S/C23H21Cl2F4N5O4/c24-16-2-1-3-17(25)18(16)21(37)33(8-9-35)12-22(38,23(27,28)29)11-31-20(36)15-10-32-34(19(15)30)14-6-4-13(26)5-7-14/h1-7,10,35,38H,8-9,11-12,30H2,(H,31,36)
• InChIKey: UXDNAIXKDXHQMU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 133.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.35
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 25028375) is 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(Cl)cccc2Cl)C(F)(F)F)cnn1-c1ccc(F)cc1.

What is the InChIKey of 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The InChIKey is UXDNAIXKDXHQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F4N5O4/c24-16-2-1-3-17(25)18(16)21(37)33(8-9-35)12-22(38,23(27,28)29)11-31-20(36)15-10-32-34(19(15)30)14-6-4-13(26)5-7-14/h1-7,10,35,38H,8-9,11-12,30H2,(H,31,36).

What are the key properties of 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 578.35 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[[(2,6-dichlorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25028375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).