5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one

C20H23N5O — CID 66504379

IUPAC5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C20H23N5O/c1-14-8-10-24(11-9-14)20-21-13-17(15(2)22-20)18-12-19(26)25(23-18)16-6-4-3-5-7-16/h3-7,12-14,23H,8-11H2,1-2H3
InChIKeyLUXPFUKUBWYBHY-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.17
Rot. Bonds3

About 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one

5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 66504379) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one
PubChem CID66504379
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C20H23N5O/c1-14-8-10-24(11-9-14)20-21-13-17(15(2)22-20)18-12-19(26)25(23-18)16-6-4-3-5-7-16/h3-7,12-14,23H,8-11H2,1-2H3
InChIKeyLUXPFUKUBWYBHY-UHFFFAOYSA-N
XLogP3.17
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one (CID 66504379) is 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one is Cc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is LUXPFUKUBWYBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-14-8-10-24(11-9-14)20-21-13-17(15(2)22-20)18-12-19(26)25(23-18)16-6-4-3-5-7-16/h3-7,12-14,23H,8-11H2,1-2H3.
What are the key properties of 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one?
5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 349.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 66504379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).