2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid

C24H28N4O2 — CID 67258475

IUPAC2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H28N4O2/c1-6-7-17(23(29)30)21-14(2)26-20-13-19(24(3,4)5)27-28(20)22(21)16-8-9-18-15(12-16)10-11-25-18/h8-13,17,25H,6-7H2,1-5H3,(H,29,30)
InChIKeyBYKOPFAEMORCED-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.45
Rot. Bonds5

About 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid

2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid (PubChem CID 67258475) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid
PubChem CID67258475
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H28N4O2/c1-6-7-17(23(29)30)21-14(2)26-20-13-19(24(3,4)5)27-28(20)22(21)16-8-9-18-15(12-16)10-11-25-18/h8-13,17,25H,6-7H2,1-5H3,(H,29,30)
InChIKeyBYKOPFAEMORCED-UHFFFAOYSA-N
XLogP5.45
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid?
The IUPAC name of 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid (CID 67258475) is 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid.
What is the SMILES notation for 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid?
The canonical SMILES for 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc2cc(C(C)(C)C)nn2c1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid?
The InChIKey is BYKOPFAEMORCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-6-7-17(23(29)30)21-14(2)26-20-13-19(24(3,4)5)27-28(20)22(21)16-8-9-18-15(12-16)10-11-25-18/h8-13,17,25H,6-7H2,1-5H3,(H,29,30).
What are the key properties of 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid?
2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid has a molecular weight of 404.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-7-(1H-indol-5-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]pentanoic acid is sourced from PubChem (CID 67258475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).