2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid

C23H28BrN3O2 — CID 53307253

IUPAC2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2c(Br)c(C(C)(C)C)nn2c1-c1ccc(C)cc1
InChIInChI=1S/C23H28BrN3O2/c1-7-8-16(22(28)29)17-14(3)25-21-18(24)20(23(4,5)6)26-27(21)19(17)15-11-9-13(2)10-12-15/h9-12,16H,7-8H2,1-6H3,(H,28,29)
InChIKeyHQSJKODIBGNPGK-UHFFFAOYSA-N
MW458.40 g/mol
LogP6.04
Rot. Bonds5

About 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid

2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid (PubChem CID 53307253) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid.

Molecular Properties

Compound Name2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid
PubChem CID53307253
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Name2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2c(Br)c(C(C)(C)C)nn2c1-c1ccc(C)cc1
InChIInChI=1S/C23H28BrN3O2/c1-7-8-16(22(28)29)17-14(3)25-21-18(24)20(23(4,5)6)26-27(21)19(17)15-11-9-13(2)10-12-15/h9-12,16H,7-8H2,1-6H3,(H,28,29)
InChIKeyHQSJKODIBGNPGK-UHFFFAOYSA-N
XLogP6.04
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid 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-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid?
The IUPAC name of 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid (CID 53307253) is 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid.
What is the SMILES notation for 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid?
The canonical SMILES for 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc2c(Br)c(C(C)(C)C)nn2c1-c1ccc(C)cc1.
What is the InChIKey of 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid?
The InChIKey is HQSJKODIBGNPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-7-8-16(22(28)29)17-14(3)25-21-18(24)20(23(4,5)6)26-27(21)19(17)15-11-9-13(2)10-12-15/h9-12,16H,7-8H2,1-6H3,(H,28,29).
What are the key properties of 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid?
2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid has a molecular weight of 458.40 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-tert-butyl-5-methyl-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid is sourced from PubChem (CID 53307253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).