3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole

C16H13N3O3 — CID 46887959

IUPAC3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1
InChIInChI=1S/C16H13N3O3/c1-22-14-8-4-12(5-9-14)16-10-15(17-18-16)11-2-6-13(7-3-11)19(20)21/h2-10H,1H3,(H,17,18)
InChIKeyHZGKYBLBZDROKF-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole

3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole (PubChem CID 46887959) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
PubChem CID46887959
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1
InChIInChI=1S/C16H13N3O3/c1-22-14-8-4-12(5-9-14)16-10-15(17-18-16)11-2-6-13(7-3-11)19(20)21/h2-10H,1H3,(H,17,18)
InChIKeyHZGKYBLBZDROKF-UHFFFAOYSA-N
XLogP3.66
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole (CID 46887959) is 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole is COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole?
The InChIKey is HZGKYBLBZDROKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-22-14-8-4-12(5-9-14)16-10-15(17-18-16)11-2-6-13(7-3-11)19(20)21/h2-10H,1H3,(H,17,18).
What are the key properties of 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole?
3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole has a molecular weight of 295.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 46887959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).