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

C12H14F3N5O4 — CID 19585454

IUPAC1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1N=CCC1(O)C(F)(F)F)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H14F3N5O4/c1-3-8(18-7(2)6-9(17-18)20(23)24)10(21)19-11(22,4-5-16-19)12(13,14)15/h5-6,8,22H,3-4H2,1-2H3
InChIKeyHNUXMOLTPZRUFT-UHFFFAOYSA-N
MW349.27 g/mol
LogP1.52
Rot. Bonds4

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

1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one (PubChem CID 19585454) has the molecular formula C12H14F3N5O4 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
PubChem CID19585454
Molecular FormulaC12H14F3N5O4
Molecular Weight349.27 g/mol
Exact Mass349.10
IUPAC Name1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1N=CCC1(O)C(F)(F)F)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H14F3N5O4/c1-3-8(18-7(2)6-9(17-18)20(23)24)10(21)19-11(22,4-5-16-19)12(13,14)15/h5-6,8,22H,3-4H2,1-2H3
InChIKeyHNUXMOLTPZRUFT-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one (CID 19585454) is 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one is CCC(C(=O)N1N=CCC1(O)C(F)(F)F)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
The InChIKey is HNUXMOLTPZRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O4/c1-3-8(18-7(2)6-9(17-18)20(23)24)10(21)19-11(22,4-5-16-19)12(13,14)15/h5-6,8,22H,3-4H2,1-2H3.
What are the key properties of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one has a molecular weight of 349.27 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one is sourced from PubChem (CID 19585454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).