2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium

C17H15N3O4 — CID 10936258

IUPAC2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium
SMILESCOc1ccc(Cn2c(-c3ccc([N+](=O)[O-])cc3)cc[n+]2[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-24-16-8-2-13(3-9-16)12-18-17(10-11-19(18)21)14-4-6-15(7-5-14)20(22)23/h2-11H,12H2,1H3
InChIKeyYCKUFWPTDOJGAY-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.75
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium

2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium (PubChem CID 10936258) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium
PubChem CID10936258
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium
SMILESCOc1ccc(Cn2c(-c3ccc([N+](=O)[O-])cc3)cc[n+]2[O-])cc1
InChIInChI=1S/C17H15N3O4/c1-24-16-8-2-13(3-9-16)12-18-17(10-11-19(18)21)14-4-6-15(7-5-14)20(22)23/h2-11H,12H2,1H3
InChIKeyYCKUFWPTDOJGAY-UHFFFAOYSA-N
XLogP2.75
TPSA84.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium (CID 10936258) is 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium is COc1ccc(Cn2c(-c3ccc([N+](=O)[O-])cc3)cc[n+]2[O-])cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium?
The InChIKey is YCKUFWPTDOJGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-24-16-8-2-13(3-9-16)12-18-17(10-11-19(18)21)14-4-6-15(7-5-14)20(22)23/h2-11H,12H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium?
2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium has a molecular weight of 325.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-1-oxidopyrazol-1-ium is sourced from PubChem (CID 10936258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).