5-phenyl-1H-pyrazol-2-ium

C9H9N2+ — CID 5247653

IUPAC5-phenyl-1H-pyrazol-2-ium
SMILESc1ccc(-c2cc[nH+][nH]2)cc1
InChIInChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)/p+1
InChIKeyOEDUIFSDODUDRK-UHFFFAOYSA-O
MW145.18 g/mol
LogP1.50
Rot. Bonds1

About 5-phenyl-1H-pyrazol-2-ium

5-phenyl-1H-pyrazol-2-ium (PubChem CID 5247653) has the molecular formula C9H9N2+ and a molecular weight of 145.18 g/mol. Its IUPAC name is 5-phenyl-1H-pyrazol-2-ium.

Molecular Properties

Compound Name5-phenyl-1H-pyrazol-2-ium
PubChem CID5247653
Molecular FormulaC9H9N2+
Molecular Weight145.18 g/mol
Exact Mass145.08
IUPAC Name5-phenyl-1H-pyrazol-2-ium
SMILESc1ccc(-c2cc[nH+][nH]2)cc1
InChIInChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)/p+1
InChIKeyOEDUIFSDODUDRK-UHFFFAOYSA-O
XLogP1.50
TPSA29.93 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1H-pyrazol-2-ium?
The IUPAC name of 5-phenyl-1H-pyrazol-2-ium (CID 5247653) is 5-phenyl-1H-pyrazol-2-ium.
What is the SMILES notation for 5-phenyl-1H-pyrazol-2-ium?
The canonical SMILES for 5-phenyl-1H-pyrazol-2-ium is c1ccc(-c2cc[nH+][nH]2)cc1.
What is the InChIKey of 5-phenyl-1H-pyrazol-2-ium?
The InChIKey is OEDUIFSDODUDRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)/p+1.
What are the key properties of 5-phenyl-1H-pyrazol-2-ium?
5-phenyl-1H-pyrazol-2-ium has a molecular weight of 145.18 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1H-pyrazol-2-ium is sourced from PubChem (CID 5247653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).