1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea

C18H28N4O — CID 71602998

IUPAC1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea
SMILESCCCn1nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C18H28N4O/c1-3-4-22-12(2)5-16(21-22)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h5,13-15H,3-4,6-11H2,1-2H3,(H2,19,20,21,23)
InChIKeyBUYVCAFQTNKBIY-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.69
Rot. Bonds4

About 1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea

1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea (PubChem CID 71602998) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea
PubChem CID71602998
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea
SMILESCCCn1nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C
InChIInChI=1S/C18H28N4O/c1-3-4-22-12(2)5-16(21-22)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h5,13-15H,3-4,6-11H2,1-2H3,(H2,19,20,21,23)
InChIKeyBUYVCAFQTNKBIY-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-(5-methyl-1-propylpyrazol-3-yl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea (CID 71602998) is 1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea is CCCn1nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C.
What is the InChIKey of 1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea?
The InChIKey is BUYVCAFQTNKBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-4-22-12(2)5-16(21-22)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h5,13-15H,3-4,6-11H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea?
1-(1-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea has a molecular weight of 316.45 g/mol, XLogP of 3.69, 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-(5-methyl-1-propylpyrazol-3-yl)urea is sourced from PubChem (CID 71602998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).