2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide

C19H17N5O7 — CID 19516282

IUPAC2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
SMILESCOc1nn(CC(=O)Nc2cc(Oc3cccc(C)c3)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O7/c1-12-4-3-5-15(6-12)31-16-8-13(7-14(9-16)23(26)27)20-18(25)11-22-10-17(24(28)29)19(21-22)30-2/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyKBLRSULUFYHURG-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.45
Rot. Bonds8

About 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide

2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19516282) has the molecular formula C19H17N5O7 and a molecular weight of 427.37 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
PubChem CID19516282
Molecular FormulaC19H17N5O7
Molecular Weight427.37 g/mol
Exact Mass427.11
IUPAC Name2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
SMILESCOc1nn(CC(=O)Nc2cc(Oc3cccc(C)c3)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O7/c1-12-4-3-5-15(6-12)31-16-8-13(7-14(9-16)23(26)27)20-18(25)11-22-10-17(24(28)29)19(21-22)30-2/h3-10H,11H2,1-2H3,(H,20,25)
InChIKeyKBLRSULUFYHURG-UHFFFAOYSA-N
XLogP3.45
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.45
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]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558146
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19516344
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19519455
3-(4-iodo-3-methylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19549945
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 19516200
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19517205
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 19521161
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
1-(methoxymethyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19270848
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)acetamide
CID 19516309

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide (CID 19516282) is 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide is COc1nn(CC(=O)Nc2cc(Oc3cccc(C)c3)cc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide?
The InChIKey is KBLRSULUFYHURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O7/c1-12-4-3-5-15(6-12)31-16-8-13(7-14(9-16)23(26)27)20-18(25)11-22-10-17(24(28)29)19(21-22)30-2/h3-10H,11H2,1-2H3,(H,20,25).
What are the key properties of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide?
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 427.37 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19516282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).