2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium

C16H14N3O2+ — CID 144558507

IUPAC2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium
SMILESCOc1ccc(-[n+]2[nH]ccc2-c2ccc(N=O)cc2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-15-8-6-14(7-9-15)19-16(10-11-17-19)12-2-4-13(18-20)5-3-12/h2-11H,1H3/p+1
InChIKeyLFMQKLIZNXRLQK-UHFFFAOYSA-O
MW280.31 g/mol
LogP3.36
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium

2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium (PubChem CID 144558507) has the molecular formula C16H14N3O2+ and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium
PubChem CID144558507
Molecular FormulaC16H14N3O2+
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium
SMILESCOc1ccc(-[n+]2[nH]ccc2-c2ccc(N=O)cc2)cc1
InChIInChI=1S/C16H13N3O2/c1-21-15-8-6-14(7-9-15)19-16(10-11-17-19)12-2-4-13(18-20)5-3-12/h2-11H,1H3/p+1
InChIKeyLFMQKLIZNXRLQK-UHFFFAOYSA-O
XLogP3.36
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium?
The IUPAC name of 2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium (CID 144558507) is 2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium is COc1ccc(-[n+]2[nH]ccc2-c2ccc(N=O)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium?
The InChIKey is LFMQKLIZNXRLQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13N3O2/c1-21-15-8-6-14(7-9-15)19-16(10-11-17-19)12-2-4-13(18-20)5-3-12/h2-11H,1H3/p+1.
What are the key properties of 2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium?
2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium has a molecular weight of 280.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(4-nitrosophenyl)-1H-pyrazol-2-ium is sourced from PubChem (CID 144558507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).