N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide

C24H28N4O5 — CID 19282019

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2nc(C)c([N+](=O)[O-])c2C)cc1COc1cc(C)ccc1C
InChIInChI=1S/C24H28N4O5/c1-15-6-7-16(2)22(12-15)33-14-20-13-19(8-9-21(20)32-5)24(29)25-10-11-27-18(4)23(28(30)31)17(3)26-27/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,29)
InChIKeyJFUUXAZVICUAQV-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.04
Rot. Bonds9

About N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide (PubChem CID 19282019) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
PubChem CID19282019
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2nc(C)c([N+](=O)[O-])c2C)cc1COc1cc(C)ccc1C
InChIInChI=1S/C24H28N4O5/c1-15-6-7-16(2)22(12-15)33-14-20-13-19(8-9-21(20)32-5)24(29)25-10-11-27-18(4)23(28(30)31)17(3)26-27/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,29)
InChIKeyJFUUXAZVICUAQV-UHFFFAOYSA-N
XLogP4.04
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.04
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

3-[(2-chloro-5-methylphenoxy)methyl]-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19282099
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19283421
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 19290435
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-(1-methylpyrazol-3-yl)benzamide
CID 19405069
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19323074
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 19282633
3-[(2,5-dimethylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19456382
3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
CID 19467140
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410996
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19281979

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide (CID 19282019) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCn2nc(C)c([N+](=O)[O-])c2C)cc1COc1cc(C)ccc1C.
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
The InChIKey is JFUUXAZVICUAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-15-6-7-16(2)22(12-15)33-14-20-13-19(8-9-21(20)32-5)24(29)25-10-11-27-18(4)23(28(30)31)17(3)26-27/h6-9,12-13H,10-11,14H2,1-5H3,(H,25,29).
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide has a molecular weight of 452.51 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide is sourced from PubChem (CID 19282019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).