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

C19H27F3N4O — CID 19333991

IUPAC1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27F3N4O/c1-12-5-16(19(20,21)22)25-26(12)4-2-3-23-17(27)24-18-9-13-6-14(10-18)8-15(7-13)11-18/h5,13-15H,2-4,6-11H2,1H3,(H2,23,24,27)
InChIKeyDHOSFDLFDMQNQA-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.87
Rot. Bonds5

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

1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea (PubChem CID 19333991) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
PubChem CID19333991
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC Name1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27F3N4O/c1-12-5-16(19(20,21)22)25-26(12)4-2-3-23-17(27)24-18-9-13-6-14(10-18)8-15(7-13)11-18/h5,13-15H,2-4,6-11H2,1H3,(H2,23,24,27)
InChIKeyDHOSFDLFDMQNQA-UHFFFAOYSA-N
XLogP3.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.87
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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea (CID 19333991) is 1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea is Cc1cc(C(F)(F)F)nn1CCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
The InChIKey is DHOSFDLFDMQNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-12-5-16(19(20,21)22)25-26(12)4-2-3-23-17(27)24-18-9-13-6-14(10-18)8-15(7-13)11-18/h5,13-15H,2-4,6-11H2,1H3,(H2,23,24,27).
What are the key properties of 1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea?
1-(1-adamantyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea has a molecular weight of 384.45 g/mol, XLogP of 3.87, 5 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-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea is sourced from PubChem (CID 19333991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).