[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate

C15H16N4O6 — CID 16797287

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1cnn(C)c1
InChIInChI=1S/C15H16N4O6/c1-9(25-15(21)10-7-16-18(2)8-10)14(20)17-12-6-11(19(22)23)4-5-13(12)24-3/h4-9H,1-3H3,(H,17,20)
InChIKeyUABVLVLIPMNYQY-UHFFFAOYSA-N
MW348.32 g/mol
LogP1.52
Rot. Bonds6

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate (PubChem CID 16797287) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
PubChem CID16797287
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1cnn(C)c1
InChIInChI=1S/C15H16N4O6/c1-9(25-15(21)10-7-16-18(2)8-10)14(20)17-12-6-11(19(22)23)4-5-13(12)24-3/h4-9H,1-3H3,(H,17,20)
InChIKeyUABVLVLIPMNYQY-UHFFFAOYSA-N
XLogP1.52
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2587142
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2117709
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519407
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954464

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate (CID 16797287) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1cnn(C)c1.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate?
The InChIKey is UABVLVLIPMNYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-9(25-15(21)10-7-16-18(2)8-10)14(20)17-12-6-11(19(22)23)4-5-13(12)24-3/h4-9H,1-3H3,(H,17,20).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 16797287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).