2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one

C22H24N6O2 — CID 66504226

IUPAC2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCc1nc(N2CC(C)CC(C)C2)ncc1-c1cc(=O)n(-c2nc3ccccc3o2)[nH]1
InChIInChI=1S/C22H24N6O2/c1-13-8-14(2)12-27(11-13)21-23-10-16(15(3)24-21)18-9-20(29)28(26-18)22-25-17-6-4-5-7-19(17)30-22/h4-7,9-10,13-14,26H,8,11-12H2,1-3H3
InChIKeyBMOWBABOYWVPSC-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.55
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one

2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one (PubChem CID 66504226) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
PubChem CID66504226
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCc1nc(N2CC(C)CC(C)C2)ncc1-c1cc(=O)n(-c2nc3ccccc3o2)[nH]1
InChIInChI=1S/C22H24N6O2/c1-13-8-14(2)12-27(11-13)21-23-10-16(15(3)24-21)18-9-20(29)28(26-18)22-25-17-6-4-5-7-19(17)30-22/h4-7,9-10,13-14,26H,8,11-12H2,1-3H3
InChIKeyBMOWBABOYWVPSC-UHFFFAOYSA-N
XLogP3.55
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 66504278
5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
CID 66504326
5-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]-2-phenyl-1H-pyrazol-3-one
CID 66504379
2-(4-chloro-2-fluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
CID 66504416
2-(3,5-difluorophenyl)-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
CID 66504404
2-benzyl-5-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-pyrazol-3-one
CID 66504378
5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
CID 66504431
2-(3,5-dimethylpiperidin-1-yl)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 664565
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 46685006
(7R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 99721337
2-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-1,3-benzoxazole
CID 133324393

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one (CID 66504226) is 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one is Cc1nc(N2CC(C)CC(C)C2)ncc1-c1cc(=O)n(-c2nc3ccccc3o2)[nH]1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The InChIKey is BMOWBABOYWVPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-13-8-14(2)12-27(11-13)21-23-10-16(15(3)24-21)18-9-20(29)28(26-18)22-25-17-6-4-5-7-19(17)30-22/h4-7,9-10,13-14,26H,8,11-12H2,1-3H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one has a molecular weight of 404.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 66504226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).