2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid

C10H12F4N2O2 — CID 112741272

IUPAC2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CC(F)(F)C(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C10H12F4N2O2/c1-5-7(3-8(17)18)6(2)16(15-5)4-10(13,14)9(11)12/h9H,3-4H2,1-2H3,(H,17,18)
InChIKeyFLXIGKKVNXHRIS-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.03
Rot. Bonds5

About 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid (PubChem CID 112741272) has the molecular formula C10H12F4N2O2 and a molecular weight of 268.21 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid
PubChem CID112741272
Molecular FormulaC10H12F4N2O2
Molecular Weight268.21 g/mol
Exact Mass268.08
IUPAC Name2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid
SMILESCc1nn(CC(F)(F)C(F)F)c(C)c1CC(=O)O
InChIInChI=1S/C10H12F4N2O2/c1-5-7(3-8(17)18)6(2)16(15-5)4-10(13,14)9(11)12/h9H,3-4H2,1-2H3,(H,17,18)
InChIKeyFLXIGKKVNXHRIS-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid (CID 112741272) is 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid is Cc1nn(CC(F)(F)C(F)F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid?
The InChIKey is FLXIGKKVNXHRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2O2/c1-5-7(3-8(17)18)6(2)16(15-5)4-10(13,14)9(11)12/h9H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid has a molecular weight of 268.21 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 112741272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).