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

C22H16Cl2N4O — CID 135843731

IUPAC2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole
SMILESCC1=C(c2ncc(-c3ccccc3)o2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C22H16Cl2N4O/c1-13-20(22-25-12-18(29-22)14-5-3-2-4-6-14)21(28-19(27-13)9-10-26-28)15-7-8-16(23)17(24)11-15/h2-12,21,27H,1H3
InChIKeyKMBHULIJMNTGRT-UHFFFAOYSA-N
MW423.30 g/mol
LogP6.29
Rot. Bonds3

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

2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole (PubChem CID 135843731) has the molecular formula C22H16Cl2N4O and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole
PubChem CID135843731
Molecular FormulaC22H16Cl2N4O
Molecular Weight423.30 g/mol
Exact Mass422.07
IUPAC Name2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole
SMILESCC1=C(c2ncc(-c3ccccc3)o2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C22H16Cl2N4O/c1-13-20(22-25-12-18(29-22)14-5-3-2-4-6-14)21(28-19(27-13)9-10-26-28)15-7-8-16(23)17(24)11-15/h2-12,21,27H,1H3
InChIKeyKMBHULIJMNTGRT-UHFFFAOYSA-N
XLogP6.29
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.30
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole (CID 135843731) is 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole is CC1=C(c2ncc(-c3ccccc3)o2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1.
What is the InChIKey of 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole?
The InChIKey is KMBHULIJMNTGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O/c1-13-20(22-25-12-18(29-22)14-5-3-2-4-6-14)21(28-19(27-13)9-10-26-28)15-7-8-16(23)17(24)11-15/h2-12,21,27H,1H3.
What are the key properties of 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole?
2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole has a molecular weight of 423.30 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 135843731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).