2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol

C17H22N8O — CID 29068901

IUPAC2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol
SMILESCc1cnn(-c2cc(N3CCC(n4cc(CCO)nn4)CC3)ncn2)c1
InChIInChI=1S/C17H22N8O/c1-13-9-20-25(10-13)17-8-16(18-12-19-17)23-5-2-15(3-6-23)24-11-14(4-7-26)21-22-24/h8-12,15,26H,2-7H2,1H3
InChIKeyVFVFUTPQPAHIKS-UHFFFAOYSA-N
MW354.42 g/mol
LogP0.94
Rot. Bonds5

About 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol

2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol (PubChem CID 29068901) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol
PubChem CID29068901
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol
SMILESCc1cnn(-c2cc(N3CCC(n4cc(CCO)nn4)CC3)ncn2)c1
InChIInChI=1S/C17H22N8O/c1-13-9-20-25(10-13)17-8-16(18-12-19-17)23-5-2-15(3-6-23)24-11-14(4-7-26)21-22-24/h8-12,15,26H,2-7H2,1H3
InChIKeyVFVFUTPQPAHIKS-UHFFFAOYSA-N
XLogP0.94
TPSA97.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol (CID 29068901) is 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol is Cc1cnn(-c2cc(N3CCC(n4cc(CCO)nn4)CC3)ncn2)c1.
What is the InChIKey of 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol?
The InChIKey is VFVFUTPQPAHIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O/c1-13-9-20-25(10-13)17-8-16(18-12-19-17)23-5-2-15(3-6-23)24-11-14(4-7-26)21-22-24/h8-12,15,26H,2-7H2,1H3.
What are the key properties of 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol?
2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol has a molecular weight of 354.42 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]triazol-4-yl]ethanol is sourced from PubChem (CID 29068901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).