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

C11H11F4N5O4 — CID 1231844

IUPAC1-[(5R)-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)C[C@@]1(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/t11-/m1/s1
InChIKeyRABHESGTEPMYLK-LLVKDONJSA-N
MW353.23 g/mol
LogP0.91
Rot. Bonds5

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

1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 1231844) has the molecular formula C11H11F4N5O4 and a molecular weight of 353.23 g/mol. Its IUPAC name is 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID1231844
Molecular FormulaC11H11F4N5O4
Molecular Weight353.23 g/mol
Exact Mass353.07
IUPAC Name1-[(5R)-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)C[C@@]1(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/t11-/m1/s1
InChIKeyRABHESGTEPMYLK-LLVKDONJSA-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'}

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Related Compounds

1-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4766135
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 4766099
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4645280
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 5143772
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 3292934
2-(5-Methyl-3-nitropyrazolyl)-1-pyrrolidinylethan-1-one
CID 1101528
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1231843
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231858
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231859
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1231870
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1231871
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 1231888

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 1231844) is 1-[(5R)-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-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5R)-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)C[C@@]1(O)C(F)F.
What is the InChIKey of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is RABHESGTEPMYLK-LLVKDONJSA-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/t11-/m1/s1.
What are the key properties of 1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-[(5R)-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-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1231844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).