1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

C15H17F3N4O2 — CID 84598320

IUPAC1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCN(CC(O)C(F)(F)F)C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C15H17F3N4O2/c1-21(10-13(23)15(16,17)18)14(24)20-12-5-2-4-11(8-12)9-22-7-3-6-19-22/h2-8,13,23H,9-10H2,1H3,(H,20,24)
InChIKeyUKCDXUWZKIIKHQ-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.32
Rot. Bonds5

About 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 84598320) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID84598320
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCN(CC(O)C(F)(F)F)C(=O)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C15H17F3N4O2/c1-21(10-13(23)15(16,17)18)14(24)20-12-5-2-4-11(8-12)9-22-7-3-6-19-22/h2-8,13,23H,9-10H2,1H3,(H,20,24)
InChIKeyUKCDXUWZKIIKHQ-UHFFFAOYSA-N
XLogP2.32
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 84598320) is 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is CN(CC(O)C(F)(F)F)C(=O)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is UKCDXUWZKIIKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-21(10-13(23)15(16,17)18)14(24)20-12-5-2-4-11(8-12)9-22-7-3-6-19-22/h2-8,13,23H,9-10H2,1H3,(H,20,24).
What are the key properties of 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 342.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(pyrazol-1-ylmethyl)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 84598320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).