[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone

C11H12F3N5O4 — CID 3267089

IUPAC[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCCC1=NN(C(=O)c2nn(C)cc2[N+](=O)[O-])C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N5O4/c1-3-6-4-10(21,11(12,13)14)18(15-6)9(20)8-7(19(22)23)5-17(2)16-8/h5,21H,3-4H2,1-2H3
InChIKeyFMODIKPFXSXPHU-UHFFFAOYSA-N
MW335.24 g/mol
LogP1.19
Rot. Bonds3

About [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone

[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (PubChem CID 3267089) has the molecular formula C11H12F3N5O4 and a molecular weight of 335.24 g/mol. Its IUPAC name is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
PubChem CID3267089
Molecular FormulaC11H12F3N5O4
Molecular Weight335.24 g/mol
Exact Mass335.08
IUPAC Name[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCCC1=NN(C(=O)c2nn(C)cc2[N+](=O)[O-])C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N5O4/c1-3-6-4-10(21,11(12,13)14)18(15-6)9(20)8-7(19(22)23)5-17(2)16-8/h5,21H,3-4H2,1-2H3
InChIKeyFMODIKPFXSXPHU-UHFFFAOYSA-N
XLogP1.19
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.19
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

Azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 841601
1-({4-nitro-1-methyl-1H-pyrazol-3-yl}carbonyl)azepane
CID 903178
1-ethyl-4-nitro-3-(1-pyrrolidinylcarbonyl)-1H-pyrazole
CID 844748
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 3266685
1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(3-methyl-4-nitro-1H-pyrazol-1-yl)ethanone
CID 17024475
(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 4069588
1-ethyl-4-nitro-N-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 4773829
N-methyl-4-nitro-2-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 70098444
N,N-dimethyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 70115732
N-methyl-4-nitro-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 70116191
N~3~-Methyl-4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
CID 70116483
[1-(2,2-Difluoroethyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 145428020

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (CID 3267089) is [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is CCC1=NN(C(=O)c2nn(C)cc2[N+](=O)[O-])C(O)(C(F)(F)F)C1.
What is the InChIKey of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is FMODIKPFXSXPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O4/c1-3-6-4-10(21,11(12,13)14)18(15-6)9(20)8-7(19(22)23)5-17(2)16-8/h5,21H,3-4H2,1-2H3.
What are the key properties of [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 335.24 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 3267089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).