1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol

C21H30N4O — CID 50983971

IUPAC1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol
SMILESOC1CCN(C2CCN(Cc3cccc(Cn4cccn4)c3)CC2)CC1
InChIInChI=1S/C21H30N4O/c26-21-7-13-24(14-8-21)20-5-11-23(12-6-20)16-18-3-1-4-19(15-18)17-25-10-2-9-22-25/h1-4,9-10,15,20-21,26H,5-8,11-14,16-17H2
InChIKeyJBMIRPJPZMVBBS-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.35
Rot. Bonds5

About 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol

1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol (PubChem CID 50983971) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol
PubChem CID50983971
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol
SMILESOC1CCN(C2CCN(Cc3cccc(Cn4cccn4)c3)CC2)CC1
InChIInChI=1S/C21H30N4O/c26-21-7-13-24(14-8-21)20-5-11-23(12-6-20)16-18-3-1-4-19(15-18)17-25-10-2-9-22-25/h1-4,9-10,15,20-21,26H,5-8,11-14,16-17H2
InChIKeyJBMIRPJPZMVBBS-UHFFFAOYSA-N
XLogP2.35
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol (CID 50983971) is 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol is OC1CCN(C2CCN(Cc3cccc(Cn4cccn4)c3)CC2)CC1.
What is the InChIKey of 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol?
The InChIKey is JBMIRPJPZMVBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c26-21-7-13-24(14-8-21)20-5-11-23(12-6-20)16-18-3-1-4-19(15-18)17-25-10-2-9-22-25/h1-4,9-10,15,20-21,26H,5-8,11-14,16-17H2.
What are the key properties of 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol?
1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol has a molecular weight of 354.50 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 50983971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).