1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone

C11H12F3N5O5 — CID 1231880

IUPAC1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
SMILESCOc1nn(CC(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N5O5/c1-6-3-10(21,11(12,13)14)18(15-6)8(20)5-17-4-7(19(22)23)9(16-17)24-2/h4,21H,3,5H2,1-2H3/t10-/m1/s1
InChIKeyZJFHLLAXIBIYSQ-SNVBAGLBSA-N
MW351.24 g/mol
LogP0.66
Rot. Bonds4

About 1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone

1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (PubChem CID 1231880) has the molecular formula C11H12F3N5O5 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
PubChem CID1231880
Molecular FormulaC11H12F3N5O5
Molecular Weight351.24 g/mol
Exact Mass351.08
IUPAC Name1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
SMILESCOc1nn(CC(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F3N5O5/c1-6-3-10(21,11(12,13)14)18(15-6)8(20)5-17-4-7(19(22)23)9(16-17)24-2/h4,21H,3,5H2,1-2H3/t10-/m1/s1
InChIKeyZJFHLLAXIBIYSQ-SNVBAGLBSA-N
XLogP0.66
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 50.66
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-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone (CID 1231880) is 1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is COc1nn(CC(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
The InChIKey is ZJFHLLAXIBIYSQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12F3N5O5/c1-6-3-10(21,11(12,13)14)18(15-6)8(20)5-17-4-7(19(22)23)9(16-17)24-2/h4,21H,3,5H2,1-2H3/t10-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone?
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone has a molecular weight of 351.24 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1231880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).