2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine

C26H33N3O — CID 177309902

IUPAC2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine
SMILESCC(C)COc1ccc(Cn2nc(Cc3ccccc3)cc2C2CCCCN2)cc1
InChIInChI=1S/C26H33N3O/c1-20(2)19-30-24-13-11-22(12-14-24)18-29-26(25-10-6-7-15-27-25)17-23(28-29)16-21-8-4-3-5-9-21/h3-5,8-9,11-14,17,20,25,27H,6-7,10,15-16,18-19H2,1-2H3
InChIKeyLYVNMOPNZJKJNQ-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.37
Rot. Bonds8

About 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine

2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine (PubChem CID 177309902) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine
PubChem CID177309902
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine
SMILESCC(C)COc1ccc(Cn2nc(Cc3ccccc3)cc2C2CCCCN2)cc1
InChIInChI=1S/C26H33N3O/c1-20(2)19-30-24-13-11-22(12-14-24)18-29-26(25-10-6-7-15-27-25)17-23(28-29)16-21-8-4-3-5-9-21/h3-5,8-9,11-14,17,20,25,27H,6-7,10,15-16,18-19H2,1-2H3
InChIKeyLYVNMOPNZJKJNQ-UHFFFAOYSA-N
XLogP5.37
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine?
The IUPAC name of 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine (CID 177309902) is 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine.
What is the SMILES notation for 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine?
The canonical SMILES for 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine is CC(C)COc1ccc(Cn2nc(Cc3ccccc3)cc2C2CCCCN2)cc1.
What is the InChIKey of 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine?
The InChIKey is LYVNMOPNZJKJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c1-20(2)19-30-24-13-11-22(12-14-24)18-29-26(25-10-6-7-15-27-25)17-23(28-29)16-21-8-4-3-5-9-21/h3-5,8-9,11-14,17,20,25,27H,6-7,10,15-16,18-19H2,1-2H3.
What are the key properties of 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine?
2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine has a molecular weight of 403.57 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]piperidine is sourced from PubChem (CID 177309902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).