3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide

C20H20N4O4 — CID 42758408

IUPAC3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCCONC(=O)c1cc(-c2ccc(C)c(C)c2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O4/c1-4-28-22-20(25)19-12-18(15-6-5-13(2)14(3)11-15)21-23(19)16-7-9-17(10-8-16)24(26)27/h5-12H,4H2,1-3H3,(H,22,25)
InChIKeyHRKOCCNVKCMHMK-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.75
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 42758408) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID42758408
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCCONC(=O)c1cc(-c2ccc(C)c(C)c2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20N4O4/c1-4-28-22-20(25)19-12-18(15-6-5-13(2)14(3)11-15)21-23(19)16-7-9-17(10-8-16)24(26)27/h5-12H,4H2,1-3H3,(H,22,25)
InChIKeyHRKOCCNVKCMHMK-UHFFFAOYSA-N
XLogP3.75
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide (CID 42758408) is 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide is CCONC(=O)c1cc(-c2ccc(C)c(C)c2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is HRKOCCNVKCMHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-4-28-22-20(25)19-12-18(15-6-5-13(2)14(3)11-15)21-23(19)16-7-9-17(10-8-16)24(26)27/h5-12H,4H2,1-3H3,(H,22,25).
What are the key properties of 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42758408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).