4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid

C28H24N4O2 — CID 130214218

IUPAC4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(-c2cnn3cc(-c4ccc(N5CCCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C28H24N4O2/c33-28(34)25-13-12-24(22-6-2-3-7-23(22)25)26-17-30-32-18-20(16-29-27(26)32)19-8-10-21(11-9-19)31-14-4-1-5-15-31/h2-3,6-13,16-18H,1,4-5,14-15H2,(H,33,34)
InChIKeyGQLUDHQFZROHJI-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.91
Rot. Bonds4

About 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid

4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (PubChem CID 130214218) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
PubChem CID130214218
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(-c2cnn3cc(-c4ccc(N5CCCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C28H24N4O2/c33-28(34)25-13-12-24(22-6-2-3-7-23(22)25)26-17-30-32-18-20(16-29-27(26)32)19-8-10-21(11-9-19)31-14-4-1-5-15-31/h2-3,6-13,16-18H,1,4-5,14-15H2,(H,33,34)
InChIKeyGQLUDHQFZROHJI-UHFFFAOYSA-N
XLogP5.91
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (CID 130214218) is 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(-c2cnn3cc(-c4ccc(N5CCCCC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The InChIKey is GQLUDHQFZROHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c33-28(34)25-13-12-24(22-6-2-3-7-23(22)25)26-17-30-32-18-20(16-29-27(26)32)19-8-10-21(11-9-19)31-14-4-1-5-15-31/h2-3,6-13,16-18H,1,4-5,14-15H2,(H,33,34).
What are the key properties of 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid has a molecular weight of 448.53 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 130214218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).