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

C11H11F4N5O4 — CID 4766099

IUPAC1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C11H11F4N5O4/c1-5-2-7(20(23)24)17-18(5)4-8(21)19-11(22,10(14)15)3-6(16-19)9(12)13/h2,9-10,22H,3-4H2,1H3
InChIKeyRABHESGTEPMYLK-UHFFFAOYSA-N
MW353.23 g/mol
LogP0.91
Rot. Bonds5

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

1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 4766099) 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-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID4766099
Molecular FormulaC11H11F4N5O4
Molecular Weight353.23 g/mol
Exact Mass353.07
IUPAC Name1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)CC1(O)C(F)F
InChIInChI=1S/C11H11F4N5O4/c1-5-2-7(20(23)24)17-18(5)4-8(21)19-11(22,10(14)15)3-6(16-19)9(12)13/h2,9-10,22H,3-4H2,1H3
InChIKeyRABHESGTEPMYLK-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
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'}

Analyze 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 4766099) is 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1cc([N+](=O)[O-])nn1CC(=O)N1N=C(C(F)F)CC1(O)C(F)F.
What is the InChIKey of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is RABHESGTEPMYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N5O4/c1-5-2-7(20(23)24)17-18(5)4-8(21)19-11(22,10(14)15)3-6(16-19)9(12)13/h2,9-10,22H,3-4H2,1H3.
What are the key properties of 1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 353.23 g/mol, XLogP of 0.91, 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-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 4766099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).