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

C13H16F3N5O4 — CID 17022200

IUPAC1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1N=C(C)CC1(O)C(F)(F)F)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16F3N5O4/c1-4-9(19-8(3)5-10(18-19)21(24)25)11(22)20-12(23,13(14,15)16)6-7(2)17-20/h5,9,23H,4,6H2,1-3H3
InChIKeyXIOSSPNALAOHAC-UHFFFAOYSA-N
MW363.30 g/mol
LogP1.91
Rot. Bonds4

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

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one (PubChem CID 17022200) has the molecular formula C13H16F3N5O4 and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
PubChem CID17022200
Molecular FormulaC13H16F3N5O4
Molecular Weight363.30 g/mol
Exact Mass363.12
IUPAC Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one
SMILESCCC(C(=O)N1N=C(C)CC1(O)C(F)(F)F)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H16F3N5O4/c1-4-9(19-8(3)5-10(18-19)21(24)25)11(22)20-12(23,13(14,15)16)6-7(2)17-20/h5,9,23H,4,6H2,1-3H3
InChIKeyXIOSSPNALAOHAC-UHFFFAOYSA-N
XLogP1.91
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 51.91
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-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one (CID 17022200) is 1-[5-hydroxy-3-methyl-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-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one is CCC(C(=O)N1N=C(C)CC1(O)C(F)(F)F)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
The InChIKey is XIOSSPNALAOHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O4/c1-4-9(19-8(3)5-10(18-19)21(24)25)11(22)20-12(23,13(14,15)16)6-7(2)17-20/h5,9,23H,4,6H2,1-3H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one?
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butan-1-one has a molecular weight of 363.30 g/mol, XLogP of 1.91, 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-(5-methyl-3-nitropyrazol-1-yl)butan-1-one is sourced from PubChem (CID 17022200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).