(1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C20H24F3N3O3 — CID 100744150

IUPAC(1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C20H24F3N3O3/c21-20(22,23)15-10-14(11-2-3-11)26(25-15)9-1-8-24-18(27)16-12-4-6-13(7-5-12)17(16)19(28)29/h4,6,10-13,16-17H,1-3,5,7-9H2,(H,24,27)(H,28,29)/t12-,13+,16-,17-/m0/s1
InChIKeyRGAGQKMRRLTDJO-RMHZUWNSSA-N
MW411.42 g/mol
LogP3.20
Rot. Bonds7

About (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 100744150) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID100744150
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name(1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C20H24F3N3O3/c21-20(22,23)15-10-14(11-2-3-11)26(25-15)9-1-8-24-18(27)16-12-4-6-13(7-5-12)17(16)19(28)29/h4,6,10-13,16-17H,1-3,5,7-9H2,(H,24,27)(H,28,29)/t12-,13+,16-,17-/m0/s1
InChIKeyRGAGQKMRRLTDJO-RMHZUWNSSA-N
XLogP3.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 100744150) is (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)NCCCn2nc(C(F)(F)F)cc2C2CC2)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is RGAGQKMRRLTDJO-RMHZUWNSSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c21-20(22,23)15-10-14(11-2-3-11)26(25-15)9-1-8-24-18(27)16-12-4-6-13(7-5-12)17(16)19(28)29/h4,6,10-13,16-17H,1-3,5,7-9H2,(H,24,27)(H,28,29)/t12-,13+,16-,17-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 411.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 100744150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).