1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

C9H11F3N2O3 — CID 118485023

IUPAC1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESCC(C)n1nc(OCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H11F3N2O3/c1-5(2)14-6(8(15)16)3-7(13-14)17-4-9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)
InChIKeyUJZFUTFFNVTIHP-UHFFFAOYSA-N
MW252.19 g/mol
LogP2.10
Rot. Bonds4

About 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (PubChem CID 118485023) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
PubChem CID118485023
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESCC(C)n1nc(OCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H11F3N2O3/c1-5(2)14-6(8(15)16)3-7(13-14)17-4-9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)
InChIKeyUJZFUTFFNVTIHP-UHFFFAOYSA-N
XLogP2.10
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The IUPAC name of 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (CID 118485023) is 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is CC(C)n1nc(OCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The InChIKey is UJZFUTFFNVTIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-5(2)14-6(8(15)16)3-7(13-14)17-4-9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16).
What are the key properties of 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is sourced from PubChem (CID 118485023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).