1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea

C17H23F3N4O — CID 90588791

IUPAC1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
SMILESO=C(NCCn1ccc(C(F)(F)F)n1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)14-1-3-24(23-14)4-2-21-15(25)22-16-8-11-5-12(9-16)7-13(6-11)10-16/h1,3,11-13H,2,4-10H2,(H2,21,22,25)
InChIKeyNUEKKPCWNVKJHW-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.17
Rot. Bonds4

About 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea

1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea (PubChem CID 90588791) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
PubChem CID90588791
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Name1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
SMILESO=C(NCCn1ccc(C(F)(F)F)n1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)14-1-3-24(23-14)4-2-21-15(25)22-16-8-11-5-12(9-16)7-13(6-11)10-16/h1,3,11-13H,2,4-10H2,(H2,21,22,25)
InChIKeyNUEKKPCWNVKJHW-UHFFFAOYSA-N
XLogP3.17
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 42892076
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CID 8363233
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CID 8363234
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CID 19333991
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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea (CID 90588791) is 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea is O=C(NCCn1ccc(C(F)(F)F)n1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The InChIKey is NUEKKPCWNVKJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O/c18-17(19,20)14-1-3-24(23-14)4-2-21-15(25)22-16-8-11-5-12(9-16)7-13(6-11)10-16/h1,3,11-13H,2,4-10H2,(H2,21,22,25).
What are the key properties of 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea has a molecular weight of 356.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea is sourced from PubChem (CID 90588791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).