3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole

C17H15N3O4 — CID 46887960

IUPAC3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1OC
InChIInChI=1S/C17H15N3O4/c1-23-16-8-5-12(9-17(16)24-2)15-10-14(18-19-15)11-3-6-13(7-4-11)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKeyUWYNWZVLBZCZCF-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.67
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole

3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole (PubChem CID 46887960) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
PubChem CID46887960
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1OC
InChIInChI=1S/C17H15N3O4/c1-23-16-8-5-12(9-17(16)24-2)15-10-14(18-19-15)11-3-6-13(7-4-11)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKeyUWYNWZVLBZCZCF-UHFFFAOYSA-N
XLogP3.67
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
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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Related Compounds

3,5-bis(4-methoxyphenyl)-1H-pyrazole
CID 658538
2-(5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl)phenol
CID 846291
5-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 11209992
5-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 11710445
(E)-1-(4-aminophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928209
3-(4-methoxyphenyl)-5-phenyl-1H-pyrazole
CID 290611
2-[3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
CID 135995955
2-(5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl)-4-fluorophenol
CID 662650
5-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 11393297
2-(3-(4-Methoxyphenyl)-1H-pyrazol-5-YL)aniline
CID 54852112
2,6-ditert-butyl-4-[5-(4-hydroxy-3-methoxyphenyl)-1H-pyrazol-3-yl]phenol
CID 136209375
4-[(E)-2-[3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 136244569

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole (CID 46887960) is 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole is COc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole?
The InChIKey is UWYNWZVLBZCZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-23-16-8-5-12(9-17(16)24-2)15-10-14(18-19-15)11-3-6-13(7-4-11)20(21)22/h3-10H,1-2H3,(H,18,19).
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole?
3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole has a molecular weight of 325.32 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 46887960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).