N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C21H21N5O7 — CID 19528284

IUPACN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2cc(Oc3cc(C)ccc3C)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O7/c1-12-5-6-13(2)19(7-12)33-17-9-15(8-16(10-17)25(28)29)22-20(27)14(3)24-11-18(26(30)31)21(23-24)32-4/h5-11,14H,1-4H3,(H,22,27)
InChIKeyIWUKXFGJIZHHNP-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.32
Rot. Bonds8

About N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528284) has the molecular formula C21H21N5O7 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19528284
Molecular FormulaC21H21N5O7
Molecular Weight455.43 g/mol
Exact Mass455.14
IUPAC NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2cc(Oc3cc(C)ccc3C)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O7/c1-12-5-6-13(2)19(7-12)33-17-9-15(8-16(10-17)25(28)29)22-20(27)14(3)24-11-18(26(30)31)21(23-24)32-4/h5-11,14H,1-4H3,(H,22,27)
InChIKeyIWUKXFGJIZHHNP-UHFFFAOYSA-N
XLogP4.32
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558146
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528262
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534540
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516294
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19534140
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
CID 19533416
2-(4-bromopyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19537697
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19536976
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19516624

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19528284) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(C(C)C(=O)Nc2cc(Oc3cc(C)ccc3C)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is IWUKXFGJIZHHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O7/c1-12-5-6-13(2)19(7-12)33-17-9-15(8-16(10-17)25(28)29)22-20(27)14(3)24-11-18(26(30)31)21(23-24)32-4/h5-11,14H,1-4H3,(H,22,27).
What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 455.43 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).