3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine

C15H15BrClN3S — CID 24898746

IUPAC3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(C)C)n2nc(C)c(-c3sc(Br)cc3Cl)c2n1
InChIInChI=1S/C15H15BrClN3S/c1-7(2)11-5-8(3)18-15-13(9(4)19-20(11)15)14-10(17)6-12(16)21-14/h5-7H,1-4H3
InChIKeyPACWGEXBPLJQCQ-UHFFFAOYSA-N
MW384.73 g/mol
LogP5.61
Rot. Bonds2

About 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine

3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 24898746) has the molecular formula C15H15BrClN3S and a molecular weight of 384.73 g/mol. Its IUPAC name is 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine
PubChem CID24898746
Molecular FormulaC15H15BrClN3S
Molecular Weight384.73 g/mol
Exact Mass382.99
IUPAC Name3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C(C)C)n2nc(C)c(-c3sc(Br)cc3Cl)c2n1
InChIInChI=1S/C15H15BrClN3S/c1-7(2)11-5-8(3)18-15-13(9(4)19-20(11)15)14-10(17)6-12(16)21-14/h5-7H,1-4H3
InChIKeyPACWGEXBPLJQCQ-UHFFFAOYSA-N
XLogP5.61
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.73
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine (CID 24898746) is 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine is Cc1cc(C(C)C)n2nc(C)c(-c3sc(Br)cc3Cl)c2n1.
What is the InChIKey of 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is PACWGEXBPLJQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3S/c1-7(2)11-5-8(3)18-15-13(9(4)19-20(11)15)14-10(17)6-12(16)21-14/h5-7H,1-4H3.
What are the key properties of 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine?
3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 384.73 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 24898746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).