1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone

C11H11F4N5O5 — CID 3326510

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
SMILESCOc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F4N5O5/c1-25-9-6(20(23)24)3-18(17-9)4-7(21)19-11(22,10(14)15)2-5(16-19)8(12)13/h3,8,10,22H,2,4H2,1H3
InChIKeyOGZIVWOYXOYYON-UHFFFAOYSA-N
MW369.23 g/mol
LogP0.61
Rot. Bonds6

About 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (PubChem CID 3326510) has the molecular formula C11H11F4N5O5 and a molecular weight of 369.23 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
PubChem CID3326510
Molecular FormulaC11H11F4N5O5
Molecular Weight369.23 g/mol
Exact Mass369.07
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
SMILESCOc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11F4N5O5/c1-25-9-6(20(23)24)3-18(17-9)4-7(21)19-11(22,10(14)15)2-5(16-19)8(12)13/h3,8,10,22H,2,4H2,1H3
InChIKeyOGZIVWOYXOYYON-UHFFFAOYSA-N
XLogP0.61
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 50.61
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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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (CID 3326510) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is COc1nn(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
The InChIKey is OGZIVWOYXOYYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N5O5/c1-25-9-6(20(23)24)3-18(17-9)4-7(21)19-11(22,10(14)15)2-5(16-19)8(12)13/h3,8,10,22H,2,4H2,1H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone has a molecular weight of 369.23 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 3326510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).