5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one

C20H24N2O — CID 4829191

IUPAC5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one
SMILESO=C1CC(CC23CC4CC(CC(C4)C2)C3)=NN1c1ccccc1
InChIInChI=1S/C20H24N2O/c23-19-9-17(21-22(19)18-4-2-1-3-5-18)13-20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-16H,6-13H2
InChIKeyYRSICDSOILGIRO-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.39
Rot. Bonds3

About 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one

5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one (PubChem CID 4829191) has the molecular formula C20H24N2O and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one
PubChem CID4829191
Molecular FormulaC20H24N2O
Molecular Weight308.42 g/mol
Exact Mass308.19
IUPAC Name5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one
SMILESO=C1CC(CC23CC4CC(CC(C4)C2)C3)=NN1c1ccccc1
InChIInChI=1S/C20H24N2O/c23-19-9-17(21-22(19)18-4-2-1-3-5-18)13-20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-16H,6-13H2
InChIKeyYRSICDSOILGIRO-UHFFFAOYSA-N
XLogP4.39
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one (CID 4829191) is 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one is O=C1CC(CC23CC4CC(CC(C4)C2)C3)=NN1c1ccccc1.
What is the InChIKey of 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one?
The InChIKey is YRSICDSOILGIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c23-19-9-17(21-22(19)18-4-2-1-3-5-18)13-20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-16H,6-13H2.
What are the key properties of 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one?
5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one has a molecular weight of 308.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylmethyl)-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 4829191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).