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

C10H10F3IN4O2 — CID 1027503

IUPAC[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESCC1=NN(C(=O)c2nn(C)cc2I)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3IN4O2/c1-5-3-9(20,10(11,12)13)18(15-5)8(19)7-6(14)4-17(2)16-7/h4,20H,3H2,1-2H3/t9-/m0/s1
InChIKeyWTHOSPYNAYYAIJ-VIFPVBQESA-N
MW402.11 g/mol
LogP1.50
Rot. Bonds1

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

[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (PubChem CID 1027503) has the molecular formula C10H10F3IN4O2 and a molecular weight of 402.11 g/mol. Its IUPAC name is [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
PubChem CID1027503
Molecular FormulaC10H10F3IN4O2
Molecular Weight402.11 g/mol
Exact Mass401.98
IUPAC Name[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESCC1=NN(C(=O)c2nn(C)cc2I)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C10H10F3IN4O2/c1-5-3-9(20,10(11,12)13)18(15-5)8(19)7-6(14)4-17(2)16-7/h4,20H,3H2,1-2H3/t9-/m0/s1
InChIKeyWTHOSPYNAYYAIJ-VIFPVBQESA-N
XLogP1.50
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone (CID 1027503) is [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is CC1=NN(C(=O)c2nn(C)cc2I)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone?
The InChIKey is WTHOSPYNAYYAIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10F3IN4O2/c1-5-3-9(20,10(11,12)13)18(15-5)8(19)7-6(14)4-17(2)16-7/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]-(4-iodo-1-methylpyrazol-3-yl)methanone?
[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone has a molecular weight of 402.11 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 1027503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).