N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

C20H20N4O5 — CID 55890839

IUPACN-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCOCCOc1cc(C)ccc1NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H20N4O5/c1-14-6-7-17(19(12-14)29-11-10-28-2)21-20(25)18-8-9-23(22-18)15-4-3-5-16(13-15)24(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)
InChIKeyMNXVQEYLJYLKJA-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.37
Rot. Bonds8

About N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 55890839) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID55890839
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESCOCCOc1cc(C)ccc1NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H20N4O5/c1-14-6-7-17(19(12-14)29-11-10-28-2)21-20(25)18-8-9-23(22-18)15-4-3-5-16(13-15)24(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)
InChIKeyMNXVQEYLJYLKJA-UHFFFAOYSA-N
XLogP3.37
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38493707
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667928
N-[2-(2-methoxyethoxy)-4-methylphenyl]-2-(3-nitrophenoxy)acetamide
CID 55890710
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 46467564
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667115
N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38417021
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
5-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685047

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 55890839) is N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is COCCOc1cc(C)ccc1NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is MNXVQEYLJYLKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-14-6-7-17(19(12-14)29-11-10-28-2)21-20(25)18-8-9-23(22-18)15-4-3-5-16(13-15)24(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 55890839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).