N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide

C22H24N4O6 — CID 19516042

IUPACN-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1ccc(COc2ccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc2)cc1OCC
InChIInChI=1S/C22H24N4O6/c1-3-30-20-10-5-16(11-21(20)31-4-2)15-32-19-8-6-17(7-9-19)24-22(27)14-25-13-18(12-23-25)26(28)29/h5-13H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyLXSZTLUTFHQPSX-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.81
Rot. Bonds11

About N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19516042) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19516042
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC NameN-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1ccc(COc2ccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc2)cc1OCC
InChIInChI=1S/C22H24N4O6/c1-3-30-20-10-5-16(11-21(20)31-4-2)15-32-19-8-6-17(7-9-19)24-22(27)14-25-13-18(12-23-25)26(28)29/h5-13H,3-4,14-15H2,1-2H3,(H,24,27)
InChIKeyLXSZTLUTFHQPSX-UHFFFAOYSA-N
XLogP3.81
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522576
N-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 5303308
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263994
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562533
1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone
CID 60732931
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4527998
2-(4-aminopyrazol-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 43445275
N-[4-[5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 23605182
N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052757
4-bromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-ethylpyrazole-5-carboxamide
CID 19476759

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 19516042) is N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is CCOc1ccc(COc2ccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc2)cc1OCC.
What is the InChIKey of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is LXSZTLUTFHQPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-3-30-20-10-5-16(11-21(20)31-4-2)15-32-19-8-6-17(7-9-19)24-22(27)14-25-13-18(12-23-25)26(28)29/h5-13H,3-4,14-15H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 440.46 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19516042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).