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

C27H23N5O2 — CID 118664893

IUPAC4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H23N5O2/c33-27(34)24-10-9-23(21-3-1-2-4-22(21)24)25-16-30-32-17-19(15-29-26(25)32)18-5-7-20(8-6-18)31-13-11-28-12-14-31/h1-10,15-17,28H,11-14H2,(H,33,34)
InChIKeyLJANBLWRXYBTOU-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.32
Rot. Bonds4

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

4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (PubChem CID 118664893) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
PubChem CID118664893
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H23N5O2/c33-27(34)24-10-9-23(21-3-1-2-4-22(21)24)25-16-30-32-17-19(15-29-26(25)32)18-5-7-20(8-6-18)31-13-11-28-12-14-31/h1-10,15-17,28H,11-14H2,(H,33,34)
InChIKeyLJANBLWRXYBTOU-UHFFFAOYSA-N
XLogP4.32
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (CID 118664893) is 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is O=C(O)c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The InChIKey is LJANBLWRXYBTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c33-27(34)24-10-9-23(21-3-1-2-4-22(21)24)25-16-30-32-17-19(15-29-26(25)32)18-5-7-20(8-6-18)31-13-11-28-12-14-31/h1-10,15-17,28H,11-14H2,(H,33,34).
What are the key properties of 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 118664893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).