1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one

C7H9N3O4 — CID 107507631

IUPAC1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
SMILESCOCC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H9N3O4/c1-14-5-7(11)4-9-3-6(2-8-9)10(12)13/h2-3H,4-5H2,1H3
InChIKeyYHSRDEPFCUTJRY-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.01
Rot. Bonds5

About 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one

1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one (PubChem CID 107507631) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
PubChem CID107507631
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
SMILESCOCC(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H9N3O4/c1-14-5-7(11)4-9-3-6(2-8-9)10(12)13/h2-3H,4-5H2,1H3
InChIKeyYHSRDEPFCUTJRY-UHFFFAOYSA-N
XLogP0.01
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
N-[(2R)-1-methoxypropan-2-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35562414
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-[(2-methylpropan-2-yl)oxy]-2-(4-nitropyrazol-1-yl)acetamide
CID 82726511
methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
CID 43423558
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-(2-hydroxy-2-methylbutyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 65110193
diethyl-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]azanium
CID 7343395
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
N-(2,2-diethoxyethyl)-N-ethyl-2-(4-nitropyrazol-1-yl)acetamide
CID 126824065
(2R)-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 54990888
methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19516093

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one?
The IUPAC name of 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one (CID 107507631) is 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one.
What is the SMILES notation for 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one?
The canonical SMILES for 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one is COCC(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one?
The InChIKey is YHSRDEPFCUTJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-14-5-7(11)4-9-3-6(2-8-9)10(12)13/h2-3H,4-5H2,1H3.
What are the key properties of 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one?
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one has a molecular weight of 199.17 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one is sourced from PubChem (CID 107507631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).