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

C11H12F3N5O4 — CID 17023797

IUPAC1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N5O4/c1-7-6-8(19(22)23)16-17(7)5-2-9(20)18-10(21,3-4-15-18)11(12,13)14/h4,6,21H,2-3,5H2,1H3
InChIKeyOXRFUVGAGCJERD-UHFFFAOYSA-N
MW335.24 g/mol
LogP0.96
Rot. Bonds4

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

1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (PubChem CID 17023797) has the molecular formula C11H12F3N5O4 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
PubChem CID17023797
Molecular FormulaC11H12F3N5O4
Molecular Weight335.24 g/mol
Exact Mass335.08
IUPAC Name1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C11H12F3N5O4/c1-7-6-8(19(22)23)16-17(7)5-2-9(20)18-10(21,3-4-15-18)11(12,13)14/h4,6,21H,2-3,5H2,1H3
InChIKeyOXRFUVGAGCJERD-UHFFFAOYSA-N
XLogP0.96
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 50.96
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]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one (CID 17023797) is 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is Cc1cc([N+](=O)[O-])nn1CCC(=O)N1N=CCC1(O)C(F)(F)F.
What is the InChIKey of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
The InChIKey is OXRFUVGAGCJERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O4/c1-7-6-8(19(22)23)16-17(7)5-2-9(20)18-10(21,3-4-15-18)11(12,13)14/h4,6,21H,2-3,5H2,1H3.
What are the key properties of 1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one?
1-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one has a molecular weight of 335.24 g/mol, XLogP of 0.96, 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]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 17023797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).