4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol

C30H27Cl2N5O — CID 11432731

IUPAC4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol
SMILESCc1nc(N2CCC(O)(Cc3ccccc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C30H27Cl2N5O/c1-20-33-28-26(22-11-13-23(31)14-12-22)27(24-9-5-6-10-25(24)32)35-37(28)29(34-20)36-17-15-30(38,16-18-36)19-21-7-3-2-4-8-21/h2-14,38H,15-19H2,1H3
InChIKeyGMGGPYJLMYPQCD-UHFFFAOYSA-N
MW544.49 g/mol
LogP6.65
Rot. Bonds5

About 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol

4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol (PubChem CID 11432731) has the molecular formula C30H27Cl2N5O and a molecular weight of 544.49 g/mol. Its IUPAC name is 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol
PubChem CID11432731
Molecular FormulaC30H27Cl2N5O
Molecular Weight544.49 g/mol
Exact Mass543.16
IUPAC Name4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol
SMILESCc1nc(N2CCC(O)(Cc3ccccc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C30H27Cl2N5O/c1-20-33-28-26(22-11-13-23(31)14-12-22)27(24-9-5-6-10-25(24)32)35-37(28)29(34-20)36-17-15-30(38,16-18-36)19-21-7-3-2-4-8-21/h2-14,38H,15-19H2,1H3
InChIKeyGMGGPYJLMYPQCD-UHFFFAOYSA-N
XLogP6.65
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol?
The IUPAC name of 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol (CID 11432731) is 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol.
What is the SMILES notation for 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol?
The canonical SMILES for 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol is Cc1nc(N2CCC(O)(Cc3ccccc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol?
The InChIKey is GMGGPYJLMYPQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N5O/c1-20-33-28-26(22-11-13-23(31)14-12-22)27(24-9-5-6-10-25(24)32)35-37(28)29(34-20)36-17-15-30(38,16-18-36)19-21-7-3-2-4-8-21/h2-14,38H,15-19H2,1H3.
What are the key properties of 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol?
4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol has a molecular weight of 544.49 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]piperidin-4-ol is sourced from PubChem (CID 11432731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).