1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

C21H21F3N4O4 — CID 117077543

About 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117077543) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 117077543
• Molecular Formula: C21H21F3N4O4
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.15
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H20N4O2.C2HF3O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16;3-2(4,5)1(6)7/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24);(H,6,7)
• InChIKey: KBAVKNWGLYUVMJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117077543) is 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is KBAVKNWGLYUVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.C2HF3O2/c1-23(13-14-4-3-5-18(10-14)25-2)19(24)22-17-8-6-15(7-9-17)16-11-20-21-12-16;3-2(4,5)1(6)7/h3-12H,13H2,1-2H3,(H,20,21)(H,22,24);(H,6,7).

What are the key properties of 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?

1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 450.42 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxyphenyl)methyl]-1-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).