4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole

C17H14FN3O3 — CID 121272093

IUPAC4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole
SMILESCOc1ccc(Cn2ncc(F)c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H14FN3O3/c1-24-15-8-2-12(3-9-15)11-20-17(16(18)10-19-20)13-4-6-14(7-5-13)21(22)23/h2-10H,11H2,1H3
InChIKeyAJEONUDXIOLUAO-UHFFFAOYSA-N
MW327.32 g/mol
LogP3.65
Rot. Bonds5

About 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole

4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole (PubChem CID 121272093) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole
PubChem CID121272093
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole
SMILESCOc1ccc(Cn2ncc(F)c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H14FN3O3/c1-24-15-8-2-12(3-9-15)11-20-17(16(18)10-19-20)13-4-6-14(7-5-13)21(22)23/h2-10H,11H2,1H3
InChIKeyAJEONUDXIOLUAO-UHFFFAOYSA-N
XLogP3.65
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole?
The IUPAC name of 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole (CID 121272093) is 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole?
The canonical SMILES for 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole is COc1ccc(Cn2ncc(F)c2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole?
The InChIKey is AJEONUDXIOLUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-24-15-8-2-12(3-9-15)11-20-17(16(18)10-19-20)13-4-6-14(7-5-13)21(22)23/h2-10H,11H2,1H3.
What are the key properties of 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole?
4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole has a molecular weight of 327.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 121272093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).