1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea

C18H28N4O — CID 4159792

IUPAC1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea
SMILESCCn1ncc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C18H28N4O/c1-3-22-12(2)16(11-20-22)10-19-17(23)21-18-7-13-4-14(8-18)6-15(5-13)9-18/h11,13-15H,3-10H2,1-2H3,(H2,19,21,23)
InChIKeyYGLLEEQVSZEPHQ-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.98
Rot. Bonds4

About 1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea

1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea (PubChem CID 4159792) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea
PubChem CID4159792
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea
SMILESCCn1ncc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C18H28N4O/c1-3-22-12(2)16(11-20-22)10-19-17(23)21-18-7-13-4-14(8-18)6-15(5-13)9-18/h11,13-15H,3-10H2,1-2H3,(H2,19,21,23)
InChIKeyYGLLEEQVSZEPHQ-UHFFFAOYSA-N
XLogP2.98
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea (CID 4159792) is 1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea is CCn1ncc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of 1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea?
The InChIKey is YGLLEEQVSZEPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-22-12(2)16(11-20-22)10-19-17(23)21-18-7-13-4-14(8-18)6-15(5-13)9-18/h11,13-15H,3-10H2,1-2H3,(H2,19,21,23).
What are the key properties of 1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea?
1-(1-adamantyl)-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea has a molecular weight of 316.45 g/mol, XLogP of 2.98, 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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 4159792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).