[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone

C24H19ClF3N3O3 — CID 162600645

IUPAC[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone
SMILESO=C(c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1)N1CC2CCC23OC3C1
InChIInChI=1S/C24H19ClF3N3O3/c25-16-4-2-5-17(10-16)31-20(14-3-1-6-18(9-14)33-24(26,27)28)11-19(29-31)22(32)30-12-15-7-8-23(15)21(13-30)34-23/h1-6,9-11,15,21H,7-8,12-13H2
InChIKeyZAUCSSLZMKWIRE-UHFFFAOYSA-N
MW489.88 g/mol
LogP5.09
Rot. Bonds4

About [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone

[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone (PubChem CID 162600645) has the molecular formula C24H19ClF3N3O3 and a molecular weight of 489.88 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone
PubChem CID162600645
Molecular FormulaC24H19ClF3N3O3
Molecular Weight489.88 g/mol
Exact Mass489.11
IUPAC Name[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone
SMILESO=C(c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1)N1CC2CCC23OC3C1
InChIInChI=1S/C24H19ClF3N3O3/c25-16-4-2-5-17(10-16)31-20(14-3-1-6-18(9-14)33-24(26,27)28)11-19(29-31)22(32)30-12-15-7-8-23(15)21(13-30)34-23/h1-6,9-11,15,21H,7-8,12-13H2
InChIKeyZAUCSSLZMKWIRE-UHFFFAOYSA-N
XLogP5.09
TPSA59.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.88
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone?
The IUPAC name of [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone (CID 162600645) is [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone?
The canonical SMILES for [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone is O=C(c1cc(-c2cccc(OC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1)N1CC2CCC23OC3C1.
What is the InChIKey of [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone?
The InChIKey is ZAUCSSLZMKWIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3/c25-16-4-2-5-17(10-16)31-20(14-3-1-6-18(9-14)33-24(26,27)28)11-19(29-31)22(32)30-12-15-7-8-23(15)21(13-30)34-23/h1-6,9-11,15,21H,7-8,12-13H2.
What are the key properties of [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone?
[1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone has a molecular weight of 489.88 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-(2-oxa-5-azatricyclo[5.2.0.01,3]nonan-5-yl)methanone is sourced from PubChem (CID 162600645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).