N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

C18H24N4O5 — CID 19562533

IUPACN-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCCOc1ccc(CNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)cc1OCC
InChIInChI=1S/C18H24N4O5/c1-4-26-16-7-6-14(8-17(16)27-5-2)9-19-18(23)13(3)11-21-12-15(10-20-21)22(24)25/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H,19,23)
InChIKeyYYZLZYOFLWRFOO-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.54
Rot. Bonds10

About N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19562533) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19562533
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCCOc1ccc(CNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)cc1OCC
InChIInChI=1S/C18H24N4O5/c1-4-26-16-7-6-14(8-17(16)27-5-2)9-19-18(23)13(3)11-21-12-15(10-20-21)22(24)25/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H,19,23)
InChIKeyYYZLZYOFLWRFOO-UHFFFAOYSA-N
XLogP2.54
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.54
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

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562469
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516042
2-(4-chloropyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 19538530
2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 19537609
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562440
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19564176
4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
CID 19562474
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19564188
ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19564127
2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide
CID 19551375

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (CID 19562533) is N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is CCOc1ccc(CNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is YYZLZYOFLWRFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-4-26-16-7-6-14(8-17(16)27-5-2)9-19-18(23)13(3)11-21-12-15(10-20-21)22(24)25/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H,19,23).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 376.41 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19562533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).