4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C11H8F3IN2O — CID 10666690

IUPAC4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(I)cc1
InChIInChI=1S/C11H8F3IN2O/c12-11(13,14)9-8(10(18)17-16-9)5-6-1-3-7(15)4-2-6/h1-4H,5H2,(H2,16,17,18)
InChIKeySERRWSLUDBNGCT-UHFFFAOYSA-N
MW368.10 g/mol
LogP2.92
Rot. Bonds2

About 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 10666690) has the molecular formula C11H8F3IN2O and a molecular weight of 368.10 g/mol. Its IUPAC name is 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID10666690
Molecular FormulaC11H8F3IN2O
Molecular Weight368.10 g/mol
Exact Mass367.96
IUPAC Name4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(I)cc1
InChIInChI=1S/C11H8F3IN2O/c12-11(13,14)9-8(10(18)17-16-9)5-6-1-3-7(15)4-2-6/h1-4H,5H2,(H2,16,17,18)
InChIKeySERRWSLUDBNGCT-UHFFFAOYSA-N
XLogP2.92
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.10
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 10666690) is 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(I)cc1.
What is the InChIKey of 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is SERRWSLUDBNGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3IN2O/c12-11(13,14)9-8(10(18)17-16-9)5-6-1-3-7(15)4-2-6/h1-4H,5H2,(H2,16,17,18).
What are the key properties of 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 368.10 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10666690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).