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

C19H16F4N4O3 — CID 117076631

IUPAC1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15FN4O.C2HF3O2/c18-15-8-13(14-10-20-21-11-14)6-7-16(15)22-17(23)19-9-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23);(H,6,7)
InChIKeyXQCXOTUOLXIIAW-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.17
Rot. Bonds4

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

1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117076631) has the molecular formula C19H16F4N4O3 and a molecular weight of 424.35 g/mol. Its IUPAC name is 1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117076631
Molecular FormulaC19H16F4N4O3
Molecular Weight424.35 g/mol
Exact Mass424.12
IUPAC Name1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15FN4O.C2HF3O2/c18-15-8-13(14-10-20-21-11-14)6-7-16(15)22-17(23)19-9-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23);(H,6,7)
InChIKeyXQCXOTUOLXIIAW-UHFFFAOYSA-N
XLogP4.17
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117076631) is 1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is O=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is XQCXOTUOLXIIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O.C2HF3O2/c18-15-8-13(14-10-20-21-11-14)6-7-16(15)22-17(23)19-9-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23);(H,6,7).
What are the key properties of 1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 424.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).