4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid

C25H18BrN5O2 — CID 66739678

IUPAC4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)ccc1C(=O)O
InChIInChI=1S/C25H18BrN5O2/c1-14-11-16(7-9-18(14)25(32)33)22-21(26)23(27)31-24(30-22)19(13-29-31)17-8-10-20(28-12-17)15-5-3-2-4-6-15/h2-13H,27H2,1H3,(H,32,33)
InChIKeyZPHZWETXAJQLCL-UHFFFAOYSA-N
MW500.36 g/mol
LogP5.48
Rot. Bonds4

About 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid

4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid (PubChem CID 66739678) has the molecular formula C25H18BrN5O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid
PubChem CID66739678
Molecular FormulaC25H18BrN5O2
Molecular Weight500.36 g/mol
Exact Mass499.06
IUPAC Name4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)ccc1C(=O)O
InChIInChI=1S/C25H18BrN5O2/c1-14-11-16(7-9-18(14)25(32)33)22-21(26)23(27)31-24(30-22)19(13-29-31)17-8-10-20(28-12-17)15-5-3-2-4-6-15/h2-13H,27H2,1H3,(H,32,33)
InChIKeyZPHZWETXAJQLCL-UHFFFAOYSA-N
XLogP5.48
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.36
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid (CID 66739678) is 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid is Cc1cc(-c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)ccc1C(=O)O.
What is the InChIKey of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid?
The InChIKey is ZPHZWETXAJQLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O2/c1-14-11-16(7-9-18(14)25(32)33)22-21(26)23(27)31-24(30-22)19(13-29-31)17-8-10-20(28-12-17)15-5-3-2-4-6-15/h2-13H,27H2,1H3,(H,32,33).
What are the key properties of 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid?
4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid has a molecular weight of 500.36 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-methylbenzoic acid is sourced from PubChem (CID 66739678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).