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

C11H11F4N5O4 — CID 17021269

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C(=O)N1N=C(C(F)F)CC1(O)C(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H11F4N5O4/c1-5(18-4-6(3-16-18)20(23)24)9(21)19-11(22,10(14)15)2-7(17-19)8(12)13/h3-5,8,10,22H,2H2,1H3
InChIKeyOQBTYYNLAVAYNZ-UHFFFAOYSA-N
MW353.23 g/mol
LogP1.16
Rot. Bonds5

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 17021269) has the molecular formula C11H11F4N5O4 and a molecular weight of 353.23 g/mol. Its IUPAC name is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID17021269
Molecular FormulaC11H11F4N5O4
Molecular Weight353.23 g/mol
Exact Mass353.07
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C(=O)N1N=C(C(F)F)CC1(O)C(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H11F4N5O4/c1-5(18-4-6(3-16-18)20(23)24)9(21)19-11(22,10(14)15)2-7(17-19)8(12)13/h3-5,8,10,22H,2H2,1H3
InChIKeyOQBTYYNLAVAYNZ-UHFFFAOYSA-N
XLogP1.16
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (CID 17021269) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is CC(C(=O)N1N=C(C(F)F)CC1(O)C(F)F)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is OQBTYYNLAVAYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N5O4/c1-5(18-4-6(3-16-18)20(23)24)9(21)19-11(22,10(14)15)2-7(17-19)8(12)13/h3-5,8,10,22H,2H2,1H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 353.23 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 17021269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).