2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate

C12H17F2N3O4 — CID 87514130

IUPAC2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate
SMILESCON(C(=O)c1cn(C)nc1C(F)F)C(C)COC(C)=O
InChIInChI=1S/C12H17F2N3O4/c1-7(6-21-8(2)18)17(20-4)12(19)9-5-16(3)15-10(9)11(13)14/h5,7,11H,6H2,1-4H3
InChIKeyBRYRPCHGYAHRPS-UHFFFAOYSA-N
MW305.28 g/mol
LogP1.31
Rot. Bonds6

About 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate

2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate (PubChem CID 87514130) has the molecular formula C12H17F2N3O4 and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate
PubChem CID87514130
Molecular FormulaC12H17F2N3O4
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Name2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate
SMILESCON(C(=O)c1cn(C)nc1C(F)F)C(C)COC(C)=O
InChIInChI=1S/C12H17F2N3O4/c1-7(6-21-8(2)18)17(20-4)12(19)9-5-16(3)15-10(9)11(13)14/h5,7,11H,6H2,1-4H3
InChIKeyBRYRPCHGYAHRPS-UHFFFAOYSA-N
XLogP1.31
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate?
The IUPAC name of 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate (CID 87514130) is 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate.
What is the SMILES notation for 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate?
The canonical SMILES for 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate is CON(C(=O)c1cn(C)nc1C(F)F)C(C)COC(C)=O.
What is the InChIKey of 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate?
The InChIKey is BRYRPCHGYAHRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O4/c1-7(6-21-8(2)18)17(20-4)12(19)9-5-16(3)15-10(9)11(13)14/h5,7,11H,6H2,1-4H3.
What are the key properties of 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate?
2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate has a molecular weight of 305.28 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-methoxyamino]propyl acetate is sourced from PubChem (CID 87514130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).