1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea

C18H28N4O — CID 71603119

IUPAC1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea
SMILESCCCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C18H28N4O/c1-3-4-22-11(2)5-16(21-22)19-18(23)20-17-14-7-12-6-13(9-14)10-15(17)8-12/h5,12-15,17H,3-4,6-10H2,1-2H3,(H2,19,20,21,23)
InChIKeyMZSJMBUEKNPGKA-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.55
Rot. Bonds4

About 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea

1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea (PubChem CID 71603119) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea
PubChem CID71603119
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea
SMILESCCCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C18H28N4O/c1-3-4-22-11(2)5-16(21-22)19-18(23)20-17-14-7-12-6-13(9-14)10-15(17)8-12/h5,12-15,17H,3-4,6-10H2,1-2H3,(H2,19,20,21,23)
InChIKeyMZSJMBUEKNPGKA-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea?
The IUPAC name of 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea (CID 71603119) is 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea?
The canonical SMILES for 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea is CCCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C.
What is the InChIKey of 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea?
The InChIKey is MZSJMBUEKNPGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-4-22-11(2)5-16(21-22)19-18(23)20-17-14-7-12-6-13(9-14)10-15(17)8-12/h5,12-15,17H,3-4,6-10H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea?
1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea has a molecular weight of 316.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(5-methyl-1-propylpyrazol-3-yl)urea is sourced from PubChem (CID 71603119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).