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

C12H10F3IN2O2 — CID 615660

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESCC1=NN(C(=O)c2ccc(I)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H10F3IN2O2/c1-7-6-11(20,12(13,14)15)18(17-7)10(19)8-2-4-9(16)5-3-8/h2-5,20H,6H2,1H3
InChIKeyKECCPHVEIVZZDY-UHFFFAOYSA-N
MW398.12 g/mol
LogP2.76
Rot. Bonds1

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

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (PubChem CID 615660) has the molecular formula C12H10F3IN2O2 and a molecular weight of 398.12 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
PubChem CID615660
Molecular FormulaC12H10F3IN2O2
Molecular Weight398.12 g/mol
Exact Mass397.97
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
SMILESCC1=NN(C(=O)c2ccc(I)cc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C12H10F3IN2O2/c1-7-6-11(20,12(13,14)15)18(17-7)10(19)8-2-4-9(16)5-3-8/h2-5,20H,6H2,1H3
InChIKeyKECCPHVEIVZZDY-UHFFFAOYSA-N
XLogP2.76
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.12
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-iodophenyl)methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone (CID 615660) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is CC1=NN(C(=O)c2ccc(I)cc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
The InChIKey is KECCPHVEIVZZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3IN2O2/c1-7-6-11(20,12(13,14)15)18(17-7)10(19)8-2-4-9(16)5-3-8/h2-5,20H,6H2,1H3.
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone has a molecular weight of 398.12 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 615660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).