[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone

C17H14F3IN2O4 — CID 4769683

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(COc3ccc(I)cc3)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H14F3IN2O4/c1-10-8-16(25,17(18,19)20)23(22-10)15(24)14-7-6-13(27-14)9-26-12-4-2-11(21)3-5-12/h2-7,25H,8-9H2,1H3
InChIKeyXITGBQVBHSOCJK-UHFFFAOYSA-N
MW494.21 g/mol
LogP3.94
Rot. Bonds4

About [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone (PubChem CID 4769683) has the molecular formula C17H14F3IN2O4 and a molecular weight of 494.21 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone
PubChem CID4769683
Molecular FormulaC17H14F3IN2O4
Molecular Weight494.21 g/mol
Exact Mass494.00
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone
SMILESCC1=NN(C(=O)c2ccc(COc3ccc(I)cc3)o2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C17H14F3IN2O4/c1-10-8-16(25,17(18,19)20)23(22-10)15(24)14-7-6-13(27-14)9-26-12-4-2-11(21)3-5-12/h2-7,25H,8-9H2,1H3
InChIKeyXITGBQVBHSOCJK-UHFFFAOYSA-N
XLogP3.94
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone
CID 998536
(4-ethoxyphenyl)-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 27510645
[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40646629
[5-[(4-chloropyrazol-1-yl)methyl]furan-2-yl]-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40683429
[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 17023625
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(3-methylphenoxy)methyl]furan-2-yl]methanone
CID 19585094
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]methanone
CID 4748354
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 999110
[4-[(2-chlorophenoxy)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 998496
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
CID 3147094
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[5-[(4-propylphenoxy)methyl]furan-2-yl]methanone
CID 1000203
(2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 40618945

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone (CID 4769683) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone is CC1=NN(C(=O)c2ccc(COc3ccc(I)cc3)o2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is XITGBQVBHSOCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3IN2O4/c1-10-8-16(25,17(18,19)20)23(22-10)15(24)14-7-6-13(27-14)9-26-12-4-2-11(21)3-5-12/h2-7,25H,8-9H2,1H3.
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 494.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4769683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).