3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide

C20H23BrN4O2 — CID 73168300

IUPAC3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCCc2cnc3cc(C)nn3c2)cc1Br
InChIInChI=1S/C20H23BrN4O2/c1-14-10-19-23-12-16(13-25(19)24-14)4-3-9-22-20(26)8-6-15-5-7-18(27-2)17(21)11-15/h5,7,10-13H,3-4,6,8-9H2,1-2H3,(H,22,26)
InChIKeyFHAMIAQFQIPWIM-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.49
Rot. Bonds8

About 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide

3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide (PubChem CID 73168300) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
PubChem CID73168300
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCCc2cnc3cc(C)nn3c2)cc1Br
InChIInChI=1S/C20H23BrN4O2/c1-14-10-19-23-12-16(13-25(19)24-14)4-3-9-22-20(26)8-6-15-5-7-18(27-2)17(21)11-15/h5,7,10-13H,3-4,6,8-9H2,1-2H3,(H,22,26)
InChIKeyFHAMIAQFQIPWIM-UHFFFAOYSA-N
XLogP3.49
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide (CID 73168300) is 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide is COc1ccc(CCC(=O)NCCCc2cnc3cc(C)nn3c2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
The InChIKey is FHAMIAQFQIPWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-14-10-19-23-12-16(13-25(19)24-14)4-3-9-22-20(26)8-6-15-5-7-18(27-2)17(21)11-15/h5,7,10-13H,3-4,6,8-9H2,1-2H3,(H,22,26).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide has a molecular weight of 431.33 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-[3-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide is sourced from PubChem (CID 73168300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).