4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid

C22H15BrN6O2 — CID 70217625

IUPAC4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C22H15BrN6O2/c23-18-19(13-6-8-14(9-7-13)22(30)31)27-21-17(11-26-29(21)20(18)24)15-10-25-28(12-15)16-4-2-1-3-5-16/h1-12H,24H2,(H,30,31)
InChIKeyPNLCQTXTJWTLPS-UHFFFAOYSA-N
MW475.31 g/mol
LogP4.29
Rot. Bonds4

About 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid

4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (PubChem CID 70217625) has the molecular formula C22H15BrN6O2 and a molecular weight of 475.31 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
PubChem CID70217625
Molecular FormulaC22H15BrN6O2
Molecular Weight475.31 g/mol
Exact Mass474.04
IUPAC Name4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
SMILESNc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C22H15BrN6O2/c23-18-19(13-6-8-14(9-7-13)22(30)31)27-21-17(11-26-29(21)20(18)24)15-10-25-28(12-15)16-4-2-1-3-5-16/h1-12H,24H2,(H,30,31)
InChIKeyPNLCQTXTJWTLPS-UHFFFAOYSA-N
XLogP4.29
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid (CID 70217625) is 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid is Nc1c(Br)c(-c2ccc(C(=O)O)cc2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12.
What is the InChIKey of 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
The InChIKey is PNLCQTXTJWTLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN6O2/c23-18-19(13-6-8-14(9-7-13)22(30)31)27-21-17(11-26-29(21)20(18)24)15-10-25-28(12-15)16-4-2-1-3-5-16/h1-12H,24H2,(H,30,31).
What are the key properties of 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid?
4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid has a molecular weight of 475.31 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 70217625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).