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

C17H19BrClN3S — CID 24898743

IUPAC3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCCC(CC)c1cc(C)nc2c(-c3sc(Br)cc3Cl)c(C)nn12
InChIInChI=1S/C17H19BrClN3S/c1-5-11(6-2)13-7-9(3)20-17-15(10(4)21-22(13)17)16-12(19)8-14(18)23-16/h7-8,11H,5-6H2,1-4H3
InChIKeyCRVNUZXQVCHLQW-UHFFFAOYSA-N
MW412.78 g/mol
LogP6.39
Rot. Bonds4

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

3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 24898743) has the molecular formula C17H19BrClN3S and a molecular weight of 412.78 g/mol. Its IUPAC name is 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine
PubChem CID24898743
Molecular FormulaC17H19BrClN3S
Molecular Weight412.78 g/mol
Exact Mass411.02
IUPAC Name3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine
SMILESCCC(CC)c1cc(C)nc2c(-c3sc(Br)cc3Cl)c(C)nn12
InChIInChI=1S/C17H19BrClN3S/c1-5-11(6-2)13-7-9(3)20-17-15(10(4)21-22(13)17)16-12(19)8-14(18)23-16/h7-8,11H,5-6H2,1-4H3
InChIKeyCRVNUZXQVCHLQW-UHFFFAOYSA-N
XLogP6.39
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.78
LogP ≤ 56.39
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-pentan-3-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine (CID 24898743) is 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine is CCC(CC)c1cc(C)nc2c(-c3sc(Br)cc3Cl)c(C)nn12.
What is the InChIKey of 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is CRVNUZXQVCHLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN3S/c1-5-11(6-2)13-7-9(3)20-17-15(10(4)21-22(13)17)16-12(19)8-14(18)23-16/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine?
3-(5-bromo-3-chlorothiophen-2-yl)-2,5-dimethyl-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 412.78 g/mol, XLogP of 6.39, 4 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-pentan-3-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 24898743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).