1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole

C25H20ClN3O4 — CID 67101383

IUPAC1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole
SMILESCOc1cc(OC)c(-c2ccnn2-c2ccccc2Cl)cc1C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20ClN3O4/c1-32-24-16-25(33-2)20(22-12-13-27-28(22)23-9-4-3-8-21(23)26)15-18(24)11-10-17-6-5-7-19(14-17)29(30)31/h3-16H,1-2H3
InChIKeyQHHSIYVPAUHKIS-UHFFFAOYSA-N
MW461.91 g/mol
LogP6.29
Rot. Bonds7

About 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole

1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole (PubChem CID 67101383) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole
PubChem CID67101383
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole
SMILESCOc1cc(OC)c(-c2ccnn2-c2ccccc2Cl)cc1C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20ClN3O4/c1-32-24-16-25(33-2)20(22-12-13-27-28(22)23-9-4-3-8-21(23)26)15-18(24)11-10-17-6-5-7-19(14-17)29(30)31/h3-16H,1-2H3
InChIKeyQHHSIYVPAUHKIS-UHFFFAOYSA-N
XLogP6.29
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole (CID 67101383) is 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole is COc1cc(OC)c(-c2ccnn2-c2ccccc2Cl)cc1C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole?
The InChIKey is QHHSIYVPAUHKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-32-24-16-25(33-2)20(22-12-13-27-28(22)23-9-4-3-8-21(23)26)15-18(24)11-10-17-6-5-7-19(14-17)29(30)31/h3-16H,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole?
1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole has a molecular weight of 461.91 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[2,4-dimethoxy-5-[2-(3-nitrophenyl)ethenyl]phenyl]pyrazole is sourced from PubChem (CID 67101383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).