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

C22H24F3N5O2 — CID 66504326

IUPAC5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
SMILESCc1nc(N2CC(C)CC(C)C2)ncc1-c1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C22H24F3N5O2/c1-13-8-14(2)12-29(11-13)21-26-10-18(15(3)27-21)19-9-20(31)30(28-19)16-4-6-17(7-5-16)32-22(23,24)25/h4-7,9-10,13-14,28H,8,11-12H2,1-3H3
InChIKeyOKLDMJNFQJOVEP-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.31
Rot. Bonds4

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

5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one (PubChem CID 66504326) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
PubChem CID66504326
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
SMILESCc1nc(N2CC(C)CC(C)C2)ncc1-c1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C22H24F3N5O2/c1-13-8-14(2)12-29(11-13)21-26-10-18(15(3)27-21)19-9-20(31)30(28-19)16-4-6-17(7-5-16)32-22(23,24)25/h4-7,9-10,13-14,28H,8,11-12H2,1-3H3
InChIKeyOKLDMJNFQJOVEP-UHFFFAOYSA-N
XLogP4.31
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one (CID 66504326) is 5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one is Cc1nc(N2CC(C)CC(C)C2)ncc1-c1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)[nH]1.
What is the InChIKey of 5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
The InChIKey is OKLDMJNFQJOVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-13-8-14(2)12-29(11-13)21-26-10-18(15(3)27-21)19-9-20(31)30(28-19)16-4-6-17(7-5-16)32-22(23,24)25/h4-7,9-10,13-14,28H,8,11-12H2,1-3H3.
What are the key properties of 5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one has a molecular weight of 447.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 66504326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).