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

C20H18F4N4O4 — CID 117077920

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

1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117077920) has the molecular formula C20H18F4N4O4 and a molecular weight of 454.38 g/mol. Its IUPAC name is 1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 117077920
• Molecular Formula: C20H18F4N4O4
• Molecular Weight: 454.38 g/mol
• Exact Mass: 454.13
• IUPAC Name: 1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)c(F)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H17FN4O2.C2HF3O2/c1-25-15-4-2-3-12(7-15)9-20-18(24)23-14-5-6-16(17(19)8-14)13-10-21-22-11-13;3-2(4,5)1(6)7/h2-8,10-11H,9H2,1H3,(H,21,22)(H2,20,23,24);(H,6,7)
• InChIKey: PXDACMXQKAUQGB-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 116.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.38
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 117077920) is 1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)c(F)c2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is PXDACMXQKAUQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2.C2HF3O2/c1-25-15-4-2-3-12(7-15)9-20-18(24)23-14-5-6-16(17(19)8-14)13-10-21-22-11-13;3-2(4,5)1(6)7/h2-8,10-11H,9H2,1H3,(H,21,22)(H2,20,23,24);(H,6,7).

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

1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 454.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).