[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone

C32H30Cl2N4O2 — CID 90955731

IUPAC[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H30Cl2N4O2/c1-21-29(30(38-28(36-21)14-17-35-38)22-12-13-26(33)27(34)20-22)31(39)37-18-15-25(16-19-37)32(40,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-14,17,20,25,29-30,40H,15-16,18-19H2,1H3
InChIKeyOYIKGUOAPWDQKL-UHFFFAOYSA-N
MW573.52 g/mol
LogP6.68
Rot. Bonds5

About [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone

[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone (PubChem CID 90955731) has the molecular formula C32H30Cl2N4O2 and a molecular weight of 573.52 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone
PubChem CID90955731
Molecular FormulaC32H30Cl2N4O2
Molecular Weight573.52 g/mol
Exact Mass572.17
IUPAC Name[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H30Cl2N4O2/c1-21-29(30(38-28(36-21)14-17-35-38)22-12-13-26(33)27(34)20-22)31(39)37-18-15-25(16-19-37)32(40,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-14,17,20,25,29-30,40H,15-16,18-19H2,1H3
InChIKeyOYIKGUOAPWDQKL-UHFFFAOYSA-N
XLogP6.68
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone (CID 90955731) is [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone is CC1=Nc2ccnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is OYIKGUOAPWDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O2/c1-21-29(30(38-28(36-21)14-17-35-38)22-12-13-26(33)27(34)20-22)31(39)37-18-15-25(16-19-37)32(40,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-14,17,20,25,29-30,40H,15-16,18-19H2,1H3.
What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone?
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 573.52 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 90955731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).