1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea

C18H28N4O — CID 19334012

IUPAC1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea
SMILESCc1ccn(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H28N4O/c1-13-3-6-22(21-13)5-2-4-19-17(23)20-18-10-14-7-15(11-18)9-16(8-14)12-18/h3,6,14-16H,2,4-5,7-12H2,1H3,(H2,19,20,23)
InChIKeyXGZDQXWZODWHCI-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.85
Rot. Bonds5

About 1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea

1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea (PubChem CID 19334012) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea
PubChem CID19334012
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea
SMILESCc1ccn(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H28N4O/c1-13-3-6-22(21-13)5-2-4-19-17(23)20-18-10-14-7-15(11-18)9-16(8-14)12-18/h3,6,14-16H,2,4-5,7-12H2,1H3,(H2,19,20,23)
InChIKeyXGZDQXWZODWHCI-UHFFFAOYSA-N
XLogP2.85
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.85
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-(3-methylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea (CID 19334012) is 1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea is Cc1ccn(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea?
The InChIKey is XGZDQXWZODWHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-13-3-6-22(21-13)5-2-4-19-17(23)20-18-10-14-7-15(11-18)9-16(8-14)12-18/h3,6,14-16H,2,4-5,7-12H2,1H3,(H2,19,20,23).
What are the key properties of 1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea?
1-(1-adamantyl)-3-[3-(3-methylpyrazol-1-yl)propyl]urea has a molecular weight of 316.45 g/mol, XLogP of 2.85, 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-(3-methylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 19334012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).