1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide

C20H20N4O5 — CID 19276183

IUPAC1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccn(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C20H20N4O5/c1-13-8-14(2)10-16(9-13)29-12-23-7-6-18(22-23)20(25)21-17-5-4-15(24(26)27)11-19(17)28-3/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyAJAICUQHBNWYEH-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.71
Rot. Bonds7

About 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide

1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19276183) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19276183
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1ccn(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C20H20N4O5/c1-13-8-14(2)10-16(9-13)29-12-23-7-6-18(22-23)20(25)21-17-5-4-15(24(26)27)11-19(17)28-3/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyAJAICUQHBNWYEH-UHFFFAOYSA-N
XLogP3.71
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.71
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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Related Compounds

1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19271712
4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide
CID 19505427
N-(2-methoxy-4-nitrophenyl)-4,6-dimethylpyridine-2-carboxamide
CID 19224349
1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19280428
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19274423
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19277942
1-[(3,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)pyrazole-3-carboxamide
CID 19276149
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
ethyl 3-[(2-methoxy-4-nitrophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267039

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide (CID 19276183) is 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccn(COc2cc(C)cc(C)c2)n1.
What is the InChIKey of 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is AJAICUQHBNWYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-13-8-14(2)10-16(9-13)29-12-23-7-6-18(22-23)20(25)21-17-5-4-15(24(26)27)11-19(17)28-3/h4-11H,12H2,1-3H3,(H,21,25).
What are the key properties of 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide?
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19276183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).