2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole

C19H19Cl2N5O — CID 135843720

IUPAC2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole
SMILESCCCCc1nnc(C2=C(C)Nc3ccnn3C2c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C19H19Cl2N5O/c1-3-4-5-16-24-25-19(27-16)17-11(2)23-15-8-9-22-26(15)18(17)12-6-7-13(20)14(21)10-12/h6-10,18,23H,3-5H2,1-2H3
InChIKeyDTMZCDHXMAGDCW-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.36
Rot. Bonds5

About 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole

2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole (PubChem CID 135843720) has the molecular formula C19H19Cl2N5O and a molecular weight of 404.30 g/mol. Its IUPAC name is 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole
PubChem CID135843720
Molecular FormulaC19H19Cl2N5O
Molecular Weight404.30 g/mol
Exact Mass403.10
IUPAC Name2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole
SMILESCCCCc1nnc(C2=C(C)Nc3ccnn3C2c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C19H19Cl2N5O/c1-3-4-5-16-24-25-19(27-16)17-11(2)23-15-8-9-22-26(15)18(17)12-6-7-13(20)14(21)10-12/h6-10,18,23H,3-5H2,1-2H3
InChIKeyDTMZCDHXMAGDCW-UHFFFAOYSA-N
XLogP5.36
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-394136
CID 135446049
7-(3,4-dichlorophenyl)-5-methyl-N-(2-phenylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135433132
CID 135443450
CID 135443450
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 135532460
CID 135532473
CID 135532473
CID 135532763
CID 135532763
CID 135532777
CID 135532777
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperidin-1-yl)methanone
CID 135547867
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 135843671
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 135843695
Azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135843701
CID 135843739
CID 135843739

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole (CID 135843720) is 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole is CCCCc1nnc(C2=C(C)Nc3ccnn3C2c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole?
The InChIKey is DTMZCDHXMAGDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O/c1-3-4-5-16-24-25-19(27-16)17-11(2)23-15-8-9-22-26(15)18(17)12-6-7-13(20)14(21)10-12/h6-10,18,23H,3-5H2,1-2H3.
What are the key properties of 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole?
2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole has a molecular weight of 404.30 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 135843720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).