1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

C15H17F3N4O2 — CID 110017224

IUPAC1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCN(CC(O)C(F)(F)F)C(=O)Nc1cn(C)nc1-c1ccccc1
InChIInChI=1S/C15H17F3N4O2/c1-21(9-12(23)15(16,17)18)14(24)19-11-8-22(2)20-13(11)10-6-4-3-5-7-10/h3-8,12,23H,9H2,1-2H3,(H,19,24)
InChIKeyCBAMYVITBQZAJP-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.47
Rot. Bonds4

About 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 110017224) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID110017224
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCN(CC(O)C(F)(F)F)C(=O)Nc1cn(C)nc1-c1ccccc1
InChIInChI=1S/C15H17F3N4O2/c1-21(9-12(23)15(16,17)18)14(24)19-11-8-22(2)20-13(11)10-6-4-3-5-7-10/h3-8,12,23H,9H2,1-2H3,(H,19,24)
InChIKeyCBAMYVITBQZAJP-UHFFFAOYSA-N
XLogP2.47
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 110017224) is 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is CN(CC(O)C(F)(F)F)C(=O)Nc1cn(C)nc1-c1ccccc1.
What is the InChIKey of 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is CBAMYVITBQZAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-21(9-12(23)15(16,17)18)14(24)19-11-8-22(2)20-13(11)10-6-4-3-5-7-10/h3-8,12,23H,9H2,1-2H3,(H,19,24).
What are the key properties of 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 342.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 110017224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).