2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide

C13H12N6O8 — CID 19516344

IUPAC2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide
SMILESCOc1nn(CC(=O)Nc2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O8/c1-7-9(17(21)22)3-8(4-10(7)18(23)24)14-12(20)6-16-5-11(19(25)26)13(15-16)27-2/h3-5H,6H2,1-2H3,(H,14,20)
InChIKeyLNFBDNOMJLMEGB-UHFFFAOYSA-N
MW380.27 g/mol
LogP1.56
Rot. Bonds7

About 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide

2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide (PubChem CID 19516344) has the molecular formula C13H12N6O8 and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide
PubChem CID19516344
Molecular FormulaC13H12N6O8
Molecular Weight380.27 g/mol
Exact Mass380.07
IUPAC Name2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide
SMILESCOc1nn(CC(=O)Nc2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N6O8/c1-7-9(17(21)22)3-8(4-10(7)18(23)24)14-12(20)6-16-5-11(19(25)26)13(15-16)27-2/h3-5H,6H2,1-2H3,(H,14,20)
InChIKeyLNFBDNOMJLMEGB-UHFFFAOYSA-N
XLogP1.56
TPSA185.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(4-methyl-2-nitrophenyl)acetamide
CID 19516200
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)acetamide
CID 19516309
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516294
2-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylacetamide
CID 19516269
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19516282
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylacetamide
CID 19516177
N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530615
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
propyl 5-carbamoyl-2-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19516215
2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516216
1-ethyl-3-methoxy-4-nitropyrazole
CID 163333241
3-(3-methoxy-4-nitropyrazol-1-yl)propanehydrazide
CID 7018447

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide?
The IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide (CID 19516344) is 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide.
What is the SMILES notation for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide?
The canonical SMILES for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide is COc1nn(CC(=O)Nc2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide?
The InChIKey is LNFBDNOMJLMEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O8/c1-7-9(17(21)22)3-8(4-10(7)18(23)24)14-12(20)6-16-5-11(19(25)26)13(15-16)27-2/h3-5H,6H2,1-2H3,(H,14,20).
What are the key properties of 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide?
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide has a molecular weight of 380.27 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitropyrazol-1-yl)-N-(4-methyl-3,5-dinitrophenyl)acetamide is sourced from PubChem (CID 19516344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).