1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone

C9H11F3N2O2 — CID 3113613

IUPAC1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C2CCCC2C1(O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-5(15)14-8(16,9(10,11)12)6-3-2-4-7(6)13-14/h6,16H,2-4H2,1H3
InChIKeyMJUDIFCWECTAMO-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.26
Rot. Bonds

About 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone

1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone (PubChem CID 3113613) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone
PubChem CID3113613
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C2CCCC2C1(O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-5(15)14-8(16,9(10,11)12)6-3-2-4-7(6)13-14/h6,16H,2-4H2,1H3
InChIKeyMJUDIFCWECTAMO-UHFFFAOYSA-N
XLogP1.26
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone 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 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone (CID 3113613) is 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone is CC(=O)N1N=C2CCCC2C1(O)C(F)(F)F.
What is the InChIKey of 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone?
The InChIKey is MJUDIFCWECTAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(15)14-8(16,9(10,11)12)6-3-2-4-7(6)13-14/h6,16H,2-4H2,1H3.
What are the key properties of 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone?
1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone has a molecular weight of 236.19 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl]ethanone is sourced from PubChem (CID 3113613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).