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

C31H28Cl2N4O — CID 10076038

IUPAC4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol
SMILESCc1cc(N2CCC(O)(Cc3ccccc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C31H28Cl2N4O/c1-21-19-27(36-17-15-31(38,16-18-36)20-22-7-3-2-4-8-22)37-30(34-21)28(23-11-13-24(32)14-12-23)29(35-37)25-9-5-6-10-26(25)33/h2-14,19,38H,15-18,20H2,1H3
InChIKeyGGGRUCJVQKGLRS-UHFFFAOYSA-N
MW543.50 g/mol
LogP7.25
Rot. Bonds5

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

4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol (PubChem CID 10076038) has the molecular formula C31H28Cl2N4O and a molecular weight of 543.50 g/mol. Its IUPAC name is 4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol
PubChem CID10076038
Molecular FormulaC31H28Cl2N4O
Molecular Weight543.50 g/mol
Exact Mass542.16
IUPAC Name4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol
SMILESCc1cc(N2CCC(O)(Cc3ccccc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C31H28Cl2N4O/c1-21-19-27(36-17-15-31(38,16-18-36)20-22-7-3-2-4-8-22)37-30(34-21)28(23-11-13-24(32)14-12-23)29(35-37)25-9-5-6-10-26(25)33/h2-14,19,38H,15-18,20H2,1H3
InChIKeyGGGRUCJVQKGLRS-UHFFFAOYSA-N
XLogP7.25
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol?
The IUPAC name of 4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol (CID 10076038) is 4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol.
What is the SMILES notation for 4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol?
The canonical SMILES for 4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol is Cc1cc(N2CCC(O)(Cc3ccccc3)CC2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol?
The InChIKey is GGGRUCJVQKGLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O/c1-21-19-27(36-17-15-31(38,16-18-36)20-22-7-3-2-4-8-22)37-30(34-21)28(23-11-13-24(32)14-12-23)29(35-37)25-9-5-6-10-26(25)33/h2-14,19,38H,15-18,20H2,1H3.
What are the key properties of 4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol?
4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol has a molecular weight of 543.50 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-ol is sourced from PubChem (CID 10076038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).