1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea

C18H28N4O — CID 2954940

IUPAC1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea
SMILESCc1cnn(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H28N4O/c1-13-11-20-22(12-13)4-2-3-19-17(23)21-18-8-14-5-15(9-18)7-16(6-14)10-18/h11-12,14-16H,2-10H2,1H3,(H2,19,21,23)
InChIKeyFXYNVWXZDDHQFS-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.85
Rot. Bonds5

About 1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea

1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea (PubChem CID 2954940) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea
PubChem CID2954940
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea
SMILESCc1cnn(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H28N4O/c1-13-11-20-22(12-13)4-2-3-19-17(23)21-18-8-14-5-15(9-18)7-16(6-14)10-18/h11-12,14-16H,2-10H2,1H3,(H2,19,21,23)
InChIKeyFXYNVWXZDDHQFS-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-(4-methylpyrazol-1-yl)propyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea (CID 2954940) is 1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea is Cc1cnn(CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
The InChIKey is FXYNVWXZDDHQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-13-11-20-22(12-13)4-2-3-19-17(23)21-18-8-14-5-15(9-18)7-16(6-14)10-18/h11-12,14-16H,2-10H2,1H3,(H2,19,21,23).
What are the key properties of 1-(1-adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea?
1-(1-adamantyl)-3-[3-(4-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-(4-methylpyrazol-1-yl)propyl]urea is sourced from PubChem (CID 2954940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).