N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide

C21H22N4O5 — CID 31673836

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N4O5/c1-23(12-16-11-22-24(14-16)13-15-7-5-4-6-8-15)21(26)17-9-19(29-2)20(30-3)10-18(17)25(27)28/h4-11,14H,12-13H2,1-3H3
InChIKeyMZUDHJSCFLPVNN-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.13
Rot. Bonds8

About N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide

N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide (PubChem CID 31673836) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
PubChem CID31673836
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H22N4O5/c1-23(12-16-11-22-24(14-16)13-15-7-5-4-6-8-15)21(26)17-9-19(29-2)20(30-3)10-18(17)25(27)28/h4-11,14H,12-13H2,1-3H3
InChIKeyMZUDHJSCFLPVNN-UHFFFAOYSA-N
XLogP3.13
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
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

N-[(1-benzylpyrazol-4-yl)methyl]-2-methoxy-N-methylbenzamide
CID 31674674
5-methoxy-4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 24563219
N-[(3,4-dichlorophenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-N-methyl-2-nitrobenzamide
CID 24563230
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
N-(2,2-difluorobutyl)-5-methoxy-N-methyl-2-nitro-4-phenylmethoxybenzamide;ethane
CID 143538950
N-[(1-benzylpyrazol-4-yl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 31798331
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
N-[(1-benzylpyrazol-4-yl)methyl]-2-bromo-N-methyl-5-sulfamoylbenzamide
CID 31798884
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide (CID 31673836) is N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide is COc1cc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
The InChIKey is MZUDHJSCFLPVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-23(12-16-11-22-24(14-16)13-15-7-5-4-6-8-15)21(26)17-9-19(29-2)20(30-3)10-18(17)25(27)28/h4-11,14H,12-13H2,1-3H3.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide?
N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide has a molecular weight of 410.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-4,5-dimethoxy-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 31673836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).