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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Related Compounds

N-1-adamantyl-N'-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]urea
CID 2930834
1-(1-Adamantyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]urea
CID 2931972
1-Cyclohexyl-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]urea
CID 831712
1-((1S,3s)-adamantan-1-yl)-3-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)urea
CID 90588791
1-[(1,5-Dimethylpyrazol-4-yl)methyl]-1-methyl-3-[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 166279818
1-(1-Adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea
CID 171315945
3-(1-Adamantyl)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-methylurea
CID 2933348
1-(1-Adamantyl)-3-[3-(4-methylpyrazol-1-yl)propyl]urea
CID 2954940
3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(4-methylcyclohexyl)piperidin-4-yl]urea
CID 75391078
N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methylpropyl)piperidine-1-carboxamide
CID 146123101
[3,5-Dimethyl-7-[(5-methylpyrazol-1-yl)methyl]-1-adamantyl]urea
CID 121376198
1-(1-Adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea
CID 3396173

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).