7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium

C13H11ClN3+ — CID 45035513

IUPAC7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium
SMILESCC1=N[N+]2=C(c3ccc(Cl)cc3)CC=NC2=C1
InChIInChI=1S/C13H11ClN3/c1-9-8-13-15-7-6-12(17(13)16-9)10-2-4-11(14)5-3-10/h2-5,7-8H,6H2,1H3/q+1
InChIKeyIJECRPHNLIMFMG-UHFFFAOYSA-N
MW244.71 g/mol
LogP2.85
Rot. Bonds1

About 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium

7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium (PubChem CID 45035513) has the molecular formula C13H11ClN3+ and a molecular weight of 244.71 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium
PubChem CID45035513
Molecular FormulaC13H11ClN3+
Molecular Weight244.71 g/mol
Exact Mass244.06
IUPAC Name7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium
SMILESCC1=N[N+]2=C(c3ccc(Cl)cc3)CC=NC2=C1
InChIInChI=1S/C13H11ClN3/c1-9-8-13-15-7-6-12(17(13)16-9)10-2-4-11(14)5-3-10/h2-5,7-8H,6H2,1H3/q+1
InChIKeyIJECRPHNLIMFMG-UHFFFAOYSA-N
XLogP2.85
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.71
LogP ≤ 52.85
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 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium?
The IUPAC name of 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium (CID 45035513) is 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium.
What is the SMILES notation for 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium?
The canonical SMILES for 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium is CC1=N[N+]2=C(c3ccc(Cl)cc3)CC=NC2=C1.
What is the InChIKey of 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium?
The InChIKey is IJECRPHNLIMFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN3/c1-9-8-13-15-7-6-12(17(13)16-9)10-2-4-11(14)5-3-10/h2-5,7-8H,6H2,1H3/q+1.
What are the key properties of 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium?
7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium has a molecular weight of 244.71 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-methyl-6H-pyrazolo[1,5-a]pyrimidin-8-ium is sourced from PubChem (CID 45035513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).