4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole

C16H12BrN3O3 — CID 135066088

IUPAC4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole
SMILESCOc1ccc(-n2cc(Br)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H12BrN3O3/c1-23-14-8-6-12(7-9-14)19-10-15(17)16(18-19)11-2-4-13(5-3-11)20(21)22/h2-10H,1H3
InChIKeyPNAOWBDVWJHRQG-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.22
Rot. Bonds4

About 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole

4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole (PubChem CID 135066088) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole
PubChem CID135066088
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole
SMILESCOc1ccc(-n2cc(Br)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H12BrN3O3/c1-23-14-8-6-12(7-9-14)19-10-15(17)16(18-19)11-2-4-13(5-3-11)20(21)22/h2-10H,1H3
InChIKeyPNAOWBDVWJHRQG-UHFFFAOYSA-N
XLogP4.22
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 54.22
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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Related Compounds

2-(4-methoxyphenyl)-6-nitro-2H-indazole
CID 622831
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
(Z)-N-(4-methoxyphenyl)-3-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 70686232
2-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}isoxazolidine
CID 16192171
3-(5-Bromo-2-methoxyphenyl)-1-phenylpyrazole
CID 155516819
2-(4-Methoxyphenyl)-4,6-dinitro-2H-indazole
CID 628790
N-[(E)-(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-4-methoxyaniline
CID 1180841
N-{(E)-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-methoxyaniline
CID 1079582
3-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956822
5-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956823
5-(2-Bromo-4-fluorophenyl)-1-(4-methoxyphenyl)pyrazole
CID 44632830
1-(4-Methoxyphenyl)-3-phenyl-1H-pyrazole
CID 14872986

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole?
The IUPAC name of 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole (CID 135066088) is 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole?
The canonical SMILES for 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole is COc1ccc(-n2cc(Br)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole?
The InChIKey is PNAOWBDVWJHRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c1-23-14-8-6-12(7-9-14)19-10-15(17)16(18-19)11-2-4-13(5-3-11)20(21)22/h2-10H,1H3.
What are the key properties of 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole?
4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole has a molecular weight of 374.19 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 135066088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).