5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one

C20H20F3N5O2 — CID 66504431

IUPAC5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
SMILESCc1nc(N2CCCCC2)ncc1-c1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C20H20F3N5O2/c1-13-16(12-24-19(25-13)27-9-3-2-4-10-27)17-11-18(29)28(26-17)14-5-7-15(8-6-14)30-20(21,22)23/h5-8,11-12,26H,2-4,9-10H2,1H3
InChIKeyYKBUSVBYKRGJQH-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.82
Rot. Bonds4

About 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one

5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one (PubChem CID 66504431) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
PubChem CID66504431
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
SMILESCc1nc(N2CCCCC2)ncc1-c1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C20H20F3N5O2/c1-13-16(12-24-19(25-13)27-9-3-2-4-10-27)17-11-18(29)28(26-17)14-5-7-15(8-6-14)30-20(21,22)23/h5-8,11-12,26H,2-4,9-10H2,1H3
InChIKeyYKBUSVBYKRGJQH-UHFFFAOYSA-N
XLogP3.82
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one (CID 66504431) is 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one is Cc1nc(N2CCCCC2)ncc1-c1cc(=O)n(-c2ccc(OC(F)(F)F)cc2)[nH]1.
What is the InChIKey of 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
The InChIKey is YKBUSVBYKRGJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-13-16(12-24-19(25-13)27-9-3-2-4-10-27)17-11-18(29)28(26-17)14-5-7-15(8-6-14)30-20(21,22)23/h5-8,11-12,26H,2-4,9-10H2,1H3.
What are the key properties of 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one has a molecular weight of 419.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 66504431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).