2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid

C9H11F3N2O2 — CID 70817737

IUPAC2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
SMILESCC(C)n1ncc(CC(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-5(2)14-8(9(10,11)12)6(4-13-14)3-7(15)16/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyJUDUQDDNPUFUFW-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.11
Rot. Bonds3

About 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid

2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid (PubChem CID 70817737) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
PubChem CID70817737
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
SMILESCC(C)n1ncc(CC(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-5(2)14-8(9(10,11)12)6(4-13-14)3-7(15)16/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyJUDUQDDNPUFUFW-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid (CID 70817737) is 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid is CC(C)n1ncc(CC(=O)O)c1C(F)(F)F.
What is the InChIKey of 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The InChIKey is JUDUQDDNPUFUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(2)14-8(9(10,11)12)6(4-13-14)3-7(15)16/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid?
2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid has a molecular weight of 236.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 70817737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).