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

C12H14F3N5O4 — CID 4774726

IUPAC1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5O4/c1-7-4-11(22,12(13,14)15)19(17-7)9(21)10(2,3)18-6-8(5-16-18)20(23)24/h5-6,22H,4H2,1-3H3
InChIKeyAOMSKJNRMHAZPM-UHFFFAOYSA-N
MW349.27 g/mol
LogP1.39
Rot. Bonds3

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

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 4774726) 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-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID4774726
Molecular FormulaC12H14F3N5O4
Molecular Weight349.27 g/mol
Exact Mass349.10
IUPAC Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1=NN(C(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H14F3N5O4/c1-7-4-11(22,12(13,14)15)19(17-7)9(21)10(2,3)18-6-8(5-16-18)20(23)24/h5-6,22H,4H2,1-3H3
InChIKeyAOMSKJNRMHAZPM-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
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-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
CID 17024214
1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
CID 40600268
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)ethanone
CID 1231879
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
ethyl 5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 4620847
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166615
(2R)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 40642273
(2R)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 40642274
[5-hydroxy-3-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 102096275
1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19580864
(2S)-2-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 40610245

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one (CID 4774726) is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(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-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one is CC1=NN(C(=O)C(C)(C)n2cc([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-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is AOMSKJNRMHAZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O4/c1-7-4-11(22,12(13,14)15)19(17-7)9(21)10(2,3)18-6-8(5-16-18)20(23)24/h5-6,22H,4H2,1-3H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 349.27 g/mol, XLogP of 1.39, 3 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-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4774726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).