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

C21H21N5O7 — CID 19558146

IUPACN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2cc(Oc3cc(C)ccc3C)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O7/c1-13-4-5-14(2)19(8-13)33-17-10-15(9-16(11-17)25(28)29)22-20(27)6-7-24-12-18(26(30)31)21(23-24)32-3/h4-5,8-12H,6-7H2,1-3H3,(H,22,27)
InChIKeyAIJBJKCCIAOGEF-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.15
Rot. Bonds9

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

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19558146) 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]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19558146
Molecular FormulaC21H21N5O7
Molecular Weight455.43 g/mol
Exact Mass455.14
IUPAC NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2cc(Oc3cc(C)ccc3C)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O7/c1-13-4-5-14(2)19(8-13)33-17-10-15(9-16(11-17)25(28)29)22-20(27)6-7-24-12-18(26(30)31)21(23-24)32-3/h4-5,8-12H,6-7H2,1-3H3,(H,22,27)
InChIKeyAIJBJKCCIAOGEF-UHFFFAOYSA-N
XLogP4.15
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.15
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

2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516294
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528284
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557539
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516282
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883
3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19567808
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19544054
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522853
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19516624
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19558146) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(CCC(=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]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is AIJBJKCCIAOGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O7/c1-13-4-5-14(2)19(8-13)33-17-10-15(9-16(11-17)25(28)29)22-20(27)6-7-24-12-18(26(30)31)21(23-24)32-3/h4-5,8-12H,6-7H2,1-3H3,(H,22,27).
What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 455.43 g/mol, XLogP of 4.15, 9 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]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19558146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).