2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium

C15H16N3+ — CID 2305658

IUPAC2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium
SMILESCc1cc2n(n1)c(C)cc(C)[n+]2-c1ccccc1
InChIInChI=1S/C15H16N3/c1-11-9-15-17(14-7-5-4-6-8-14)12(2)10-13(3)18(15)16-11/h4-10H,1-3H3/q+1
InChIKeyOLYVKEKFSGEUPL-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.54
Rot. Bonds1

About 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium

2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium (PubChem CID 2305658) has the molecular formula C15H16N3+ and a molecular weight of 238.31 g/mol. Its IUPAC name is 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium.

Molecular Properties

Compound Name2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium
PubChem CID2305658
Molecular FormulaC15H16N3+
Molecular Weight238.31 g/mol
Exact Mass238.13
IUPAC Name2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium
SMILESCc1cc2n(n1)c(C)cc(C)[n+]2-c1ccccc1
InChIInChI=1S/C15H16N3/c1-11-9-15-17(14-7-5-4-6-8-14)12(2)10-13(3)18(15)16-11/h4-10H,1-3H3/q+1
InChIKeyOLYVKEKFSGEUPL-UHFFFAOYSA-N
XLogP2.54
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium?
The IUPAC name of 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium (CID 2305658) is 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium.
What is the SMILES notation for 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium?
The canonical SMILES for 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium is Cc1cc2n(n1)c(C)cc(C)[n+]2-c1ccccc1.
What is the InChIKey of 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium?
The InChIKey is OLYVKEKFSGEUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N3/c1-11-9-15-17(14-7-5-4-6-8-14)12(2)10-13(3)18(15)16-11/h4-10H,1-3H3/q+1.
What are the key properties of 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium?
2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium has a molecular weight of 238.31 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-4-phenylpyrazolo[1,5-a]pyrimidin-4-ium is sourced from PubChem (CID 2305658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).