3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea

C18H28N4O — CID 19456257

IUPAC3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea
SMILESCCn1ccc(CN(C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H28N4O/c1-3-22-5-4-16(20-22)12-21(2)17(23)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h4-5,13-15H,3,6-12H2,1-2H3,(H,19,23)
InChIKeyZCIXMAKDHIESCT-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.01
Rot. Bonds4

About 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea

3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea (PubChem CID 19456257) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea
PubChem CID19456257
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea
SMILESCCn1ccc(CN(C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H28N4O/c1-3-22-5-4-16(20-22)12-21(2)17(23)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h4-5,13-15H,3,6-12H2,1-2H3,(H,19,23)
InChIKeyZCIXMAKDHIESCT-UHFFFAOYSA-N
XLogP3.01
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea?
The IUPAC name of 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea (CID 19456257) is 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea is CCn1ccc(CN(C)C(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea?
The InChIKey is ZCIXMAKDHIESCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-22-5-4-16(20-22)12-21(2)17(23)19-18-9-13-6-14(10-18)8-15(7-13)11-18/h4-5,13-15H,3,6-12H2,1-2H3,(H,19,23).
What are the key properties of 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea?
3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea has a molecular weight of 316.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 19456257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).