2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C8H8F3IN2O2 — CID 89385498

IUPAC2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1c(CI)c(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C8H8F3IN2O2/c1-4-5(2-12)7(8(9,10)11)13-14(4)3-6(15)16/h2-3H2,1H3,(H,15,16)
InChIKeyWWCRYAINZWKYNG-UHFFFAOYSA-N
MW348.06 g/mol
LogP2.23
Rot. Bonds3

About 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 89385498) has the molecular formula C8H8F3IN2O2 and a molecular weight of 348.06 g/mol. Its IUPAC name is 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID89385498
Molecular FormulaC8H8F3IN2O2
Molecular Weight348.06 g/mol
Exact Mass347.96
IUPAC Name2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCc1c(CI)c(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C8H8F3IN2O2/c1-4-5(2-12)7(8(9,10)11)13-14(4)3-6(15)16/h2-3H2,1H3,(H,15,16)
InChIKeyWWCRYAINZWKYNG-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 89385498) is 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is Cc1c(CI)c(C(F)(F)F)nn1CC(=O)O.
What is the InChIKey of 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is WWCRYAINZWKYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O2/c1-4-5(2-12)7(8(9,10)11)13-14(4)3-6(15)16/h2-3H2,1H3,(H,15,16).
What are the key properties of 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 348.06 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(iodomethyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 89385498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).