2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

C8H8F3IN2O2 — CID 121211561

IUPAC2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1c(I)c(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C8H8F3IN2O2/c1-3-5(12)6(8(9,10)11)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16)
InChIKeyCJPCYPOZPARZJN-UHFFFAOYSA-N
MW348.06 g/mol
LogP2.46
Rot. Bonds2

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

2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 121211561) has the molecular formula C8H8F3IN2O2 and a molecular weight of 348.06 g/mol. Its IUPAC name is 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID121211561
Molecular FormulaC8H8F3IN2O2
Molecular Weight348.06 g/mol
Exact Mass347.96
IUPAC Name2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1c(I)c(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C8H8F3IN2O2/c1-3-5(12)6(8(9,10)11)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16)
InChIKeyCJPCYPOZPARZJN-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetic acid
CID 651055
2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 596118
2-(4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 1268293
(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid
CID 1876853
2-(3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 6485412
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 6485707
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024557
2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 17024663
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024731
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 17024748
2-(4-Iodo-3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 616666
[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid
CID 1229759

Frequently Asked Questions

What is the IUPAC name of 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 121211561) is 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is Cc1c(I)c(C(F)(F)F)nn1C(C)C(=O)O.
What is the InChIKey of 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is CJPCYPOZPARZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O2/c1-3-5(12)6(8(9,10)11)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16).
What are the key properties of 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 348.06 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-iodo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 121211561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).