1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea

C14H13F5N4O — CID 86800373

IUPAC1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea
SMILESO=C(NCCn1cccn1)NC(c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C14H13F5N4O/c15-9-3-1-4-10(16)11(9)12(14(17,18)19)22-13(24)20-6-8-23-7-2-5-21-23/h1-5,7,12H,6,8H2,(H2,20,22,24)
InChIKeyMHXNOLRZSUCOMC-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.76
Rot. Bonds5

About 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea

1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea (PubChem CID 86800373) has the molecular formula C14H13F5N4O and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea
PubChem CID86800373
Molecular FormulaC14H13F5N4O
Molecular Weight348.28 g/mol
Exact Mass348.10
IUPAC Name1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea
SMILESO=C(NCCn1cccn1)NC(c1c(F)cccc1F)C(F)(F)F
InChIInChI=1S/C14H13F5N4O/c15-9-3-1-4-10(16)11(9)12(14(17,18)19)22-13(24)20-6-8-23-7-2-5-21-23/h1-5,7,12H,6,8H2,(H2,20,22,24)
InChIKeyMHXNOLRZSUCOMC-UHFFFAOYSA-N
XLogP2.76
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea
CID 99620513
3-fluoro-2-(methylamino)-N-(2-pyrazol-1-ylethyl)benzamide
CID 55100061
1-(2,6-difluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
CID 61462656
4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461761
1-phenyl-3-(2-pyrazol-1-ylethyl)urea
CID 110747699
1-methyl-3-(2-pyrazol-1-ylethyl)urea
CID 23548396
1-(5-fluoro-2-pyridinyl)-3-(2-pyrazol-1-ylethyl)urea
CID 99599215
4-fluoro-N-[2-[[(2R)-4-pyrazol-1-ylbutan-2-yl]carbamoylamino]ethyl]benzamide
CID 126436861
1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 86800350
1-[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]urea
CID 99701536
2,6-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 35525598
1-naphthalen-1-yl-3-(2-pyrazol-1-ylethyl)urea
CID 19589685

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea?
The IUPAC name of 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea (CID 86800373) is 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea is O=C(NCCn1cccn1)NC(c1c(F)cccc1F)C(F)(F)F.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea?
The InChIKey is MHXNOLRZSUCOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N4O/c15-9-3-1-4-10(16)11(9)12(14(17,18)19)22-13(24)20-6-8-23-7-2-5-21-23/h1-5,7,12H,6,8H2,(H2,20,22,24).
What are the key properties of 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea?
1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea has a molecular weight of 348.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]-3-(2-pyrazol-1-ylethyl)urea is sourced from PubChem (CID 86800373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).