1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea

C21H29F3N4O — CID 19334005

IUPAC1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESO=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29F3N4O/c22-21(23,24)18-9-17(16-2-3-16)28(27-18)5-1-4-25-19(29)26-20-10-13-6-14(11-20)8-15(7-13)12-20/h9,13-16H,1-8,10-12H2,(H2,25,26,29)
InChIKeyJRMMWHZTFOVIRB-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.44
Rot. Bonds6

About 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea

1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea (PubChem CID 19334005) has the molecular formula C21H29F3N4O and a molecular weight of 410.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
PubChem CID19334005
Molecular FormulaC21H29F3N4O
Molecular Weight410.48 g/mol
Exact Mass410.23
IUPAC Name1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESO=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29F3N4O/c22-21(23,24)18-9-17(16-2-3-16)28(27-18)5-1-4-25-19(29)26-20-10-13-6-14(11-20)8-15(7-13)12-20/h9,13-16H,1-8,10-12H2,(H2,25,26,29)
InChIKeyJRMMWHZTFOVIRB-UHFFFAOYSA-N
XLogP4.44
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea (CID 19334005) is 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea is O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The InChIKey is JRMMWHZTFOVIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O/c22-21(23,24)18-9-17(16-2-3-16)28(27-18)5-1-4-25-19(29)26-20-10-13-6-14(11-20)8-15(7-13)12-20/h9,13-16H,1-8,10-12H2,(H2,25,26,29).
What are the key properties of 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea has a molecular weight of 410.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea is sourced from PubChem (CID 19334005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).