(1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H16F3N3O2 — CID 18389474

IUPAC(1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H16F3N3O2/c1-25-17(15(10-5-3-2-4-6-10)16(24-25)20(21,22)23)26-18(27)13-11-7-8-12(9-11)14(13)19(26)28/h2-8,11-14H,9H2,1H3/t11-,12-,13-,14+/m0/s1
InChIKeyHIAGULHIIKOHRY-XDQVBPFNSA-N
MW387.36 g/mol
LogP3.42
Rot. Bonds2

About (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 18389474) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID18389474
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name(1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C20H16F3N3O2/c1-25-17(15(10-5-3-2-4-6-10)16(24-25)20(21,22)23)26-18(27)13-11-7-8-12(9-11)14(13)19(26)28/h2-8,11-14H,9H2,1H3/t11-,12-,13-,14+/m0/s1
InChIKeyHIAGULHIIKOHRY-XDQVBPFNSA-N
XLogP3.42
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 18389474) is (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HIAGULHIIKOHRY-XDQVBPFNSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-25-17(15(10-5-3-2-4-6-10)16(24-25)20(21,22)23)26-18(27)13-11-7-8-12(9-11)14(13)19(26)28/h2-8,11-14H,9H2,1H3/t11-,12-,13-,14+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 387.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 18389474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).