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

C9H8F3IN4O2 — CID 4767630

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone
SMILESCC1=NN(C(=O)c2[nH]ncc2I)C(O)(C(F)(F)F)C1
InChIInChI=1S/C9H8F3IN4O2/c1-4-2-8(19,9(10,11)12)17(16-4)7(18)6-5(13)3-14-15-6/h3,19H,2H2,1H3,(H,14,15)
InChIKeyQYOZXTYGZPLIST-UHFFFAOYSA-N
MW388.09 g/mol
LogP1.49
Rot. Bonds1

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

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone (PubChem CID 4767630) has the molecular formula C9H8F3IN4O2 and a molecular weight of 388.09 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone
PubChem CID4767630
Molecular FormulaC9H8F3IN4O2
Molecular Weight388.09 g/mol
Exact Mass387.96
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone
SMILESCC1=NN(C(=O)c2[nH]ncc2I)C(O)(C(F)(F)F)C1
InChIInChI=1S/C9H8F3IN4O2/c1-4-2-8(19,9(10,11)12)17(16-4)7(18)6-5(13)3-14-15-6/h3,19H,2H2,1H3,(H,14,15)
InChIKeyQYOZXTYGZPLIST-UHFFFAOYSA-N
XLogP1.49
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.09
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone (CID 4767630) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone is CC1=NN(C(=O)c2[nH]ncc2I)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone?
The InChIKey is QYOZXTYGZPLIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IN4O2/c1-4-2-8(19,9(10,11)12)17(16-4)7(18)6-5(13)3-14-15-6/h3,19H,2H2,1H3,(H,14,15).
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone has a molecular weight of 388.09 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodo-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 4767630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).