2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one

C15H18N8O — CID 59603564

IUPAC2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESCC1CCN(c2cc(-n3[nH]cc(-n4ccnn4)c3=O)ncn2)CC1
InChIInChI=1S/C15H18N8O/c1-11-2-5-21(6-3-11)13-8-14(17-10-16-13)23-15(24)12(9-19-23)22-7-4-18-20-22/h4,7-11,19H,2-3,5-6H2,1H3
InChIKeyRKCNYWUNTZBUJJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.77
Rot. Bonds3

About 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one

2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one (PubChem CID 59603564) has the molecular formula C15H18N8O and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
PubChem CID59603564
Molecular FormulaC15H18N8O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESCC1CCN(c2cc(-n3[nH]cc(-n4ccnn4)c3=O)ncn2)CC1
InChIInChI=1S/C15H18N8O/c1-11-2-5-21(6-3-11)13-8-14(17-10-16-13)23-15(24)12(9-19-23)22-7-4-18-20-22/h4,7-11,19H,2-3,5-6H2,1H3
InChIKeyRKCNYWUNTZBUJJ-UHFFFAOYSA-N
XLogP0.77
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one (CID 59603564) is 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one is CC1CCN(c2cc(-n3[nH]cc(-n4ccnn4)c3=O)ncn2)CC1.
What is the InChIKey of 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
The InChIKey is RKCNYWUNTZBUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8O/c1-11-2-5-21(6-3-11)13-8-14(17-10-16-13)23-15(24)12(9-19-23)22-7-4-18-20-22/h4,7-11,19H,2-3,5-6H2,1H3.
What are the key properties of 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one?
2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one has a molecular weight of 326.36 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 59603564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).