2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid

C24H21N3O2 — CID 164628935

IUPAC2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)nc23)cc1C1CCCC1
InChIInChI=1S/C24H21N3O2/c28-24(29)19-11-10-18(14-20(19)16-6-4-5-7-16)21-15-25-27-13-12-22(26-23(21)27)17-8-2-1-3-9-17/h1-3,8-16H,4-7H2,(H,28,29)
InChIKeyUBVFQVJPQKNVPY-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.42
Rot. Bonds4

About 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid

2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid (PubChem CID 164628935) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid
PubChem CID164628935
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)nc23)cc1C1CCCC1
InChIInChI=1S/C24H21N3O2/c28-24(29)19-11-10-18(14-20(19)16-6-4-5-7-16)21-15-25-27-13-12-22(26-23(21)27)17-8-2-1-3-9-17/h1-3,8-16H,4-7H2,(H,28,29)
InChIKeyUBVFQVJPQKNVPY-UHFFFAOYSA-N
XLogP5.42
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid?
The IUPAC name of 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid (CID 164628935) is 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid?
The canonical SMILES for 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid is O=C(O)c1ccc(-c2cnn3ccc(-c4ccccc4)nc23)cc1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid?
The InChIKey is UBVFQVJPQKNVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c28-24(29)19-11-10-18(14-20(19)16-6-4-5-7-16)21-15-25-27-13-12-22(26-23(21)27)17-8-2-1-3-9-17/h1-3,8-16H,4-7H2,(H,28,29).
What are the key properties of 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid?
2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoic acid is sourced from PubChem (CID 164628935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).