(2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one

C21H18F3N3O4 — CID 134953243

IUPAC(2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1nn([C@@H](c2ccccc2)[C@H](O)C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H18F3N3O4/c1-12-17(27(30)31)13(2)26(25-12)18(14-6-4-3-5-7-14)20(29)19(28)15-8-10-16(11-9-15)21(22,23)24/h3-11,18,20,29H,1-2H3/t18-,20-/m0/s1
InChIKeyAAEVJVQULZSVKT-ICSRJNTNSA-N
MW433.39 g/mol
LogP4.26
Rot. Bonds6

About (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one

(2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134953243) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134953243
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name(2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1nn([C@@H](c2ccccc2)[C@H](O)C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H18F3N3O4/c1-12-17(27(30)31)13(2)26(25-12)18(14-6-4-3-5-7-14)20(29)19(28)15-8-10-16(11-9-15)21(22,23)24/h3-11,18,20,29H,1-2H3/t18-,20-/m0/s1
InChIKeyAAEVJVQULZSVKT-ICSRJNTNSA-N
XLogP4.26
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one (CID 134953243) is (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one is Cc1nn([C@@H](c2ccccc2)[C@H](O)C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is AAEVJVQULZSVKT-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-12-17(27(30)31)13(2)26(25-12)18(14-6-4-3-5-7-14)20(29)19(28)15-8-10-16(11-9-15)21(22,23)24/h3-11,18,20,29H,1-2H3/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
(2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 433.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxy-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134953243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).