3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine

C15H22BrClN4 — CID 90176158

IUPAC3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCC(CCC)CCNc1cc(Cl)nc2c(Br)cnn12
InChIInChI=1S/C15H22BrClN4/c1-3-5-11(6-4-2)7-8-18-14-9-13(17)20-15-12(16)10-19-21(14)15/h9-11,18H,3-8H2,1-2H3
InChIKeyYGCKAANFCNCBEC-UHFFFAOYSA-N
MW373.73 g/mol
LogP5.16
Rot. Bonds8

About 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 90176158) has the molecular formula C15H22BrClN4 and a molecular weight of 373.73 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID90176158
Molecular FormulaC15H22BrClN4
Molecular Weight373.73 g/mol
Exact Mass372.07
IUPAC Name3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCC(CCC)CCNc1cc(Cl)nc2c(Br)cnn12
InChIInChI=1S/C15H22BrClN4/c1-3-5-11(6-4-2)7-8-18-14-9-13(17)20-15-12(16)10-19-21(14)15/h9-11,18H,3-8H2,1-2H3
InChIKeyYGCKAANFCNCBEC-UHFFFAOYSA-N
XLogP5.16
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.73
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 90176158) is 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine is CCCC(CCC)CCNc1cc(Cl)nc2c(Br)cnn12.
What is the InChIKey of 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YGCKAANFCNCBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClN4/c1-3-5-11(6-4-2)7-8-18-14-9-13(17)20-15-12(16)10-19-21(14)15/h9-11,18H,3-8H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 373.73 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(3-propylhexyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 90176158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).