1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one

C12H14F3N5O4 — CID 4774739

IUPAC1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)Cn2cc([N+](=O)[O-])cn2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5O4/c1-7(5-18-6-9(4-16-18)20(23)24)10(21)19-11(22,12(13,14)15)3-8(2)17-19/h4,6-7,22H,3,5H2,1-2H3
InChIKeyFUFXWJIGEOPSTD-UHFFFAOYSA-N
MW349.27 g/mol
LogP1.29
Rot. Bonds4

About 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 4774739) has the molecular formula C12H14F3N5O4 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID4774739
Molecular FormulaC12H14F3N5O4
Molecular Weight349.27 g/mol
Exact Mass349.10
IUPAC Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)Cn2cc([N+](=O)[O-])cn2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5O4/c1-7(5-18-6-9(4-16-18)20(23)24)10(21)19-11(22,12(13,14)15)3-8(2)17-19/h4,6-7,22H,3,5H2,1-2H3
InChIKeyFUFXWJIGEOPSTD-UHFFFAOYSA-N
XLogP1.29
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 51.29
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-(4-nitropyrazol-1-yl)ethanone
CID 4766223
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-[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 1235900
1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 1235901
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
CID 4774726
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021228
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021253
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021269
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2-methyl-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021298
1-[3,5-bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-yl]-2-methyl-2-(4-nitro-1H-pyrazol-1-yl)propan-1-one
CID 17021306
1-[3,5-Bis(difluoromethyl)-5-hydroxy-4,5-dihydro-1H-pyrazol-1-YL]-2-methyl-3-(4-nitro-1H-pyrazol-1-YL)-1-propanone
CID 17021351
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(4-nitro-1H-pyrazol-1-yl)butan-1-one
CID 17022245

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one (CID 4774739) is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one is CC1=NN(C(=O)C(C)Cn2cc([N+](=O)[O-])cn2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is FUFXWJIGEOPSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O4/c1-7(5-18-6-9(4-16-18)20(23)24)10(21)19-11(22,12(13,14)15)3-8(2)17-19/h4,6-7,22H,3,5H2,1-2H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one?
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 349.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4774739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).