3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide

C24H20N4O5 — CID 2902260

IUPAC3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C24H20N4O5/c1-32-21-13-8-16(14-22(21)33-2)23-20(15-27(26-23)18-6-4-3-5-7-18)24(29)25-17-9-11-19(12-10-17)28(30)31/h3-15H,1-2H3,(H,25,29)
InChIKeyFYCRWTQRUOINOS-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.72
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide

3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 2902260) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID2902260
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C24H20N4O5/c1-32-21-13-8-16(14-22(21)33-2)23-20(15-27(26-23)18-6-4-3-5-7-18)24(29)25-17-9-11-19(12-10-17)28(30)31/h3-15H,1-2H3,(H,25,29)
InChIKeyFYCRWTQRUOINOS-UHFFFAOYSA-N
XLogP4.72
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide (CID 2902260) is 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is FYCRWTQRUOINOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-32-21-13-8-16(14-22(21)33-2)23-20(15-27(26-23)18-6-4-3-5-7-18)24(29)25-17-9-11-19(12-10-17)28(30)31/h3-15H,1-2H3,(H,25,29).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 444.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2902260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).