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

C10H10F3N5O4 — CID 1222825

IUPAC[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCC1=NN(C(=O)c2nn(C)cc2[N+](=O)[O-])[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3N5O4/c1-5-3-9(20,10(11,12)13)17(14-5)8(19)7-6(18(21)22)4-16(2)15-7/h4,20H,3H2,1-2H3/t9-/m0/s1
InChIKeyXINHRELBYJRQRL-VIFPVBQESA-N
MW321.22 g/mol
LogP0.80
Rot. Bonds2

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

[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (PubChem CID 1222825) has the molecular formula C10H10F3N5O4 and a molecular weight of 321.22 g/mol. Its IUPAC name is [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
PubChem CID1222825
Molecular FormulaC10H10F3N5O4
Molecular Weight321.22 g/mol
Exact Mass321.07
IUPAC Name[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
SMILESCC1=NN(C(=O)c2nn(C)cc2[N+](=O)[O-])[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3N5O4/c1-5-3-9(20,10(11,12)13)17(14-5)8(19)7-6(18(21)22)4-16(2)15-7/h4,20H,3H2,1-2H3/t9-/m0/s1
InChIKeyXINHRELBYJRQRL-VIFPVBQESA-N
XLogP0.80
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 50.80
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 [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone (CID 1222825) is [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is CC1=NN(C(=O)c2nn(C)cc2[N+](=O)[O-])[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is XINHRELBYJRQRL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10F3N5O4/c1-5-3-9(20,10(11,12)13)17(14-5)8(19)7-6(18(21)22)4-16(2)15-7/h4,20H,3H2,1-2H3/t9-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone?
[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 321.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 1222825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).