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

C20H24F3N3O3 — CID 51706373

IUPAC(1R,2S,3R,4S)-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+/m1/s1
InChIKeyRGAGQKMRRLTDJO-GFOFROLCSA-N
MW411.42 g/mol
LogP3.20
Rot. Bonds7

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

(1R,2S,3R,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 51706373) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID51706373
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name(1R,2S,3R,4S)-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+/m1/s1
InChIKeyRGAGQKMRRLTDJO-GFOFROLCSA-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 (1R,2S,3R,4S)-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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Related Compounds

3-({3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}carbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17378993
4-({3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}amino)-4-oxobutanoic acid
CID 17378994
(1R,2S,3S,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 27524691
(1R,2S,3R,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98307617
(1R,2S,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98307618
(1S,2R,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100744141
(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
(1R,2R,3S,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100744154
(1R,2R,3R,4R)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124722383
4-[[2-[5-Cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 136558025
2-{[1-(1-ethyl-1H-pyrazol-5-yl)ethyl]carbamoyl}cyclohexanecarboxylic acid
CID 19585482
cis-(1S,2R)-2-[[(1S)-1-(2-ethylpyrazol-3-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51388571

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 51706373) is (1R,2S,3R,4S)-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 (1R,2S,3R,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-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 (1R,2S,3R,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is RGAGQKMRRLTDJO-GFOFROLCSA-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+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-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 (1R,2S,3R,4S)-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 51706373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).