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

C11H12F3N5O4 — CID 40600268

IUPAC1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1N=CC[C@]1(O)C(F)(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H12F3N5O4/c1-9(2,17-6-7(5-16-17)19(22)23)8(20)18-10(21,3-4-15-18)11(12,13)14/h4-6,21H,3H2,1-2H3/t10-/m0/s1
InChIKeyRCMDBBWPFRNUIT-JTQLQIEISA-N
MW335.24 g/mol
LogP1.00
Rot. Bonds3

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

1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 40600268) has the molecular formula C11H12F3N5O4 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID40600268
Molecular FormulaC11H12F3N5O4
Molecular Weight335.24 g/mol
Exact Mass335.08
IUPAC Name1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1N=CC[C@]1(O)C(F)(F)F)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H12F3N5O4/c1-9(2,17-6-7(5-16-17)19(22)23)8(20)18-10(21,3-4-15-18)11(12,13)14/h4-6,21H,3H2,1-2H3/t10-/m0/s1
InChIKeyRCMDBBWPFRNUIT-JTQLQIEISA-N
XLogP1.00
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.00
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-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one (CID 40600268) is 1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one is CC(C)(C(=O)N1N=CC[C@]1(O)C(F)(F)F)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is RCMDBBWPFRNUIT-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F3N5O4/c1-9(2,17-6-7(5-16-17)19(22)23)8(20)18-10(21,3-4-15-18)11(12,13)14/h4-6,21H,3H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one?
1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 335.24 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 40600268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).