3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione

C20H13F3N2O2 — CID 156772921

IUPAC3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione
SMILESO=C1C(=O)C(Cc2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)c2ccccc21
InChIInChI=1S/C20H13F3N2O2/c21-20(22,23)12-7-5-11(6-8-12)17-10-13(24-25-17)9-16-14-3-1-2-4-15(14)18(26)19(16)27/h1-8,10,16H,9H2,(H,24,25)
InChIKeyAMOLJOXECLWLCI-UHFFFAOYSA-N
MW370.33 g/mol
LogP4.19
Rot. Bonds3

About 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione

3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione (PubChem CID 156772921) has the molecular formula C20H13F3N2O2 and a molecular weight of 370.33 g/mol. Its IUPAC name is 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione.

Molecular Properties

Compound Name3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione
PubChem CID156772921
Molecular FormulaC20H13F3N2O2
Molecular Weight370.33 g/mol
Exact Mass370.09
IUPAC Name3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione
SMILESO=C1C(=O)C(Cc2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)c2ccccc21
InChIInChI=1S/C20H13F3N2O2/c21-20(22,23)12-7-5-11(6-8-12)17-10-13(24-25-17)9-16-14-3-1-2-4-15(14)18(26)19(16)27/h1-8,10,16H,9H2,(H,24,25)
InChIKeyAMOLJOXECLWLCI-UHFFFAOYSA-N
XLogP4.19
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione?
The IUPAC name of 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione (CID 156772921) is 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione.
What is the SMILES notation for 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione?
The canonical SMILES for 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione is O=C1C(=O)C(Cc2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)c2ccccc21.
What is the InChIKey of 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione?
The InChIKey is AMOLJOXECLWLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2/c21-20(22,23)12-7-5-11(6-8-12)17-10-13(24-25-17)9-16-14-3-1-2-4-15(14)18(26)19(16)27/h1-8,10,16H,9H2,(H,24,25).
What are the key properties of 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione?
3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione has a molecular weight of 370.33 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-3H-indene-1,2-dione is sourced from PubChem (CID 156772921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).