1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H21F3N8O2 — CID 10118358

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10118358) has the molecular formula C24H21F3N8O2 and a molecular weight of 510.48 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 10118358
• Molecular Formula: C24H21F3N8O2
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.17
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
• InChI: InChI=1S/C24H21F3N8O2/c1-33(2)13-21-29-9-10-34(21)15-5-3-14(4-6-15)30-23(36)18-12-20(24(25,26)27)31-35(18)16-7-8-19-17(11-16)22(28)32-37-19/h3-12H,13H2,1-2H3,(H2,28,32)(H,30,36)
• InChIKey: HXYFTCBUYCZYRZ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10118358) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is HXYFTCBUYCZYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O2/c1-33(2)13-21-29-9-10-34(21)15-5-3-14(4-6-15)30-23(36)18-12-20(24(25,26)27)31-35(18)16-7-8-19-17(11-16)22(28)32-37-19/h3-12H,13H2,1-2H3,(H2,28,32)(H,30,36).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 510.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10118358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).