2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid

C13H17N3O2 — CID 67918542

IUPAC2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid
SMILESCCCCCc1nn2cccnc2c1CC(=O)O
InChIInChI=1S/C13H17N3O2/c1-2-3-4-6-11-10(9-12(17)18)13-14-7-5-8-16(13)15-11/h5,7-8H,2-4,6,9H2,1H3,(H,17,18)
InChIKeyRFVRNTLHWXJGLB-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.09
Rot. Bonds6

About 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid

2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid (PubChem CID 67918542) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid
PubChem CID67918542
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid
SMILESCCCCCc1nn2cccnc2c1CC(=O)O
InChIInChI=1S/C13H17N3O2/c1-2-3-4-6-11-10(9-12(17)18)13-14-7-5-8-16(13)15-11/h5,7-8H,2-4,6,9H2,1H3,(H,17,18)
InChIKeyRFVRNTLHWXJGLB-UHFFFAOYSA-N
XLogP2.09
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid?
The IUPAC name of 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid (CID 67918542) is 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid.
What is the SMILES notation for 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid?
The canonical SMILES for 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid is CCCCCc1nn2cccnc2c1CC(=O)O.
What is the InChIKey of 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid?
The InChIKey is RFVRNTLHWXJGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-3-4-6-11-10(9-12(17)18)13-14-7-5-8-16(13)15-11/h5,7-8H,2-4,6,9H2,1H3,(H,17,18).
What are the key properties of 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid?
2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid has a molecular weight of 247.30 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pentylpyrazolo[1,5-a]pyrimidin-3-yl)acetic acid is sourced from PubChem (CID 67918542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).