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

C19H17F3N4O3 — CID 117076398

IUPAC1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O.C2HF3O2/c22-17(18-10-13-4-2-1-3-5-13)21-16-8-6-14(7-9-16)15-11-19-20-12-15;3-2(4,5)1(6)7/h1-9,11-12H,10H2,(H,19,20)(H2,18,21,22);(H,6,7)
InChIKeyAIDBIGOBXIJLTB-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.03
Rot. Bonds4

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

1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117076398) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117076398
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16N4O.C2HF3O2/c22-17(18-10-13-4-2-1-3-5-13)21-16-8-6-14(7-9-16)15-11-19-20-12-15;3-2(4,5)1(6)7/h1-9,11-12H,10H2,(H,19,20)(H2,18,21,22);(H,6,7)
InChIKeyAIDBIGOBXIJLTB-UHFFFAOYSA-N
XLogP4.03
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117076398) is 1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is O=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is AIDBIGOBXIJLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O.C2HF3O2/c22-17(18-10-13-4-2-1-3-5-13)21-16-8-6-14(7-9-16)15-11-19-20-12-15;3-2(4,5)1(6)7/h1-9,11-12H,10H2,(H,19,20)(H2,18,21,22);(H,6,7).
What are the key properties of 1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 406.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).