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

C12H14F3N5O4 — CID 3419422

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5O4/c1-6-4-11(22,12(13,14)15)19(16-6)9(21)5-18-8(3)10(20(23)24)7(2)17-18/h22H,4-5H2,1-3H3
InChIKeyZUQKAOGNIPFNHC-UHFFFAOYSA-N
MW349.27 g/mol
LogP1.27
Rot. Bonds3

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 3419422) has the molecular formula C12H14F3N5O4 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID3419422
Molecular FormulaC12H14F3N5O4
Molecular Weight349.27 g/mol
Exact Mass349.10
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC1=NN(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5O4/c1-6-4-11(22,12(13,14)15)19(16-6)9(21)5-18-8(3)10(20(23)24)7(2)17-18/h22H,4-5H2,1-3H3
InChIKeyZUQKAOGNIPFNHC-UHFFFAOYSA-N
XLogP1.27
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 51.27
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-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 4161902
[3-(difluoromethyl)-5-methyl-4-nitro-1H-pyrazol-1-yl]acetic acid
CID 1419117
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749620
2-[5-Methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4191954
1-[5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(3-methyl-4-nitro-1H-pyrazol-1-yl)ethanone
CID 17024475
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 40099848
(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
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2,5-dimethyl-4-nitropyrazol-3-yl)methanone
CID 4106557
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanamide
CID 4669970
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 843509
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 843510
1-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 1231872

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 3419422) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC1=NN(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is ZUQKAOGNIPFNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O4/c1-6-4-11(22,12(13,14)15)19(16-6)9(21)5-18-8(3)10(20(23)24)7(2)17-18/h22H,4-5H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 349.27 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 3419422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).