N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide

C22H24N4O6 — CID 19263994

IUPACN-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCCOc1ccc(COc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C22H24N4O6/c1-4-30-19-11-6-15(12-20(19)31-5-2)14-32-17-9-7-16(8-10-17)23-22(27)21-18(26(28)29)13-25(3)24-21/h6-13H,4-5,14H2,1-3H3,(H,23,27)
InChIKeyADCLXXYDODNJLE-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.96
Rot. Bonds10

About N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 19263994) 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]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID19263994
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC NameN-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCCOc1ccc(COc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C22H24N4O6/c1-4-30-19-11-6-15(12-20(19)31-5-2)14-32-17-9-7-16(8-10-17)23-22(27)21-18(26(28)29)13-25(3)24-21/h6-13H,4-5,14H2,1-3H3,(H,23,27)
InChIKeyADCLXXYDODNJLE-UHFFFAOYSA-N
XLogP3.96
TPSA117.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.96
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-(4-nitropyrazol-1-yl)acetamide
CID 19516042
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522576
4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 19508579
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511890
2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504250
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508271
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263174
4-bromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-ethylpyrazole-5-carboxamide
CID 19476759
4-bromo-N-(4-ethoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 659584
1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide
CID 19274836
N-[(4-methoxyphenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 712048

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 19263994) is N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide is CCOc1ccc(COc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)cc1OCC.
What is the InChIKey of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is ADCLXXYDODNJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-4-30-19-11-6-15(12-20(19)31-5-2)14-32-17-9-7-16(8-10-17)23-22(27)21-18(26(28)29)13-25(3)24-21/h6-13H,4-5,14H2,1-3H3,(H,23,27).
What are the key properties of N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 3.96, 10 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]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19263994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).