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

C20H14Cl2N4S — CID 135843995

IUPAC2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole
SMILESCC1=C(c2nc3ccccc3s2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C20H14Cl2N4S/c1-11-18(20-25-15-4-2-3-5-16(15)27-20)19(26-17(24-11)8-9-23-26)12-6-7-13(21)14(22)10-12/h2-10,19,24H,1H3
InChIKeyBUEQVWRGYXLMAG-UHFFFAOYSA-N
MW413.33 g/mol
LogP6.25
Rot. Bonds2

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

2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole (PubChem CID 135843995) has the molecular formula C20H14Cl2N4S and a molecular weight of 413.33 g/mol. Its IUPAC name is 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole
PubChem CID135843995
Molecular FormulaC20H14Cl2N4S
Molecular Weight413.33 g/mol
Exact Mass412.03
IUPAC Name2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole
SMILESCC1=C(c2nc3ccccc3s2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C20H14Cl2N4S/c1-11-18(20-25-15-4-2-3-5-16(15)27-20)19(26-17(24-11)8-9-23-26)12-6-7-13(21)14(22)10-12/h2-10,19,24H,1H3
InChIKeyBUEQVWRGYXLMAG-UHFFFAOYSA-N
XLogP6.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.33
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-1,3-benzothiazole?
The IUPAC name of 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole (CID 135843995) is 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole is CC1=C(c2nc3ccccc3s2)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]-1,3-benzothiazole?
The InChIKey is BUEQVWRGYXLMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4S/c1-11-18(20-25-15-4-2-3-5-16(15)27-20)19(26-17(24-11)8-9-23-26)12-6-7-13(21)14(22)10-12/h2-10,19,24H,1H3.
What are the key properties of 2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole?
2-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzothiazole has a molecular weight of 413.33 g/mol, XLogP of 6.25, 2 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]-1,3-benzothiazole is sourced from PubChem (CID 135843995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).