methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate

C17H16F3N3O3 — CID 645386

IUPACmethyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIInChI=1S/C17H16F3N3O3/c1-26-16(25)10-5-2-3-7-12(10)21-14(24)9-23-13-8-4-6-11(13)15(22-23)17(18,19)20/h2-3,5,7H,4,6,8-9H2,1H3,(H,21,24)
InChIKeyQTVNMBRSHMLISR-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 645386) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate
PubChem CID645386
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Namemethyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIInChI=1S/C17H16F3N3O3/c1-26-16(25)10-5-2-3-7-12(10)21-14(24)9-23-13-8-4-6-11(13)15(22-23)17(18,19)20/h2-3,5,7H,4,6,8-9H2,1H3,(H,21,24)
InChIKeyQTVNMBRSHMLISR-UHFFFAOYSA-N
XLogP2.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate 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 methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate (CID 645386) is methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2.
What is the InChIKey of methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is QTVNMBRSHMLISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-26-16(25)10-5-2-3-7-12(10)21-14(24)9-23-13-8-4-6-11(13)15(22-23)17(18,19)20/h2-3,5,7H,4,6,8-9H2,1H3,(H,21,24).
What are the key properties of methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 367.33 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 645386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).