(1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H18F3N3O4 — CID 124719713

IUPAC(1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C16H18F3N3O4/c1-8-7-11(16(17,18)19)21-22(8)6-2-5-20-14(23)12-9-3-4-10(26-9)13(12)15(24)25/h3-4,7,9-10,12-13H,2,5-6H2,1H3,(H,20,23)(H,24,25)/t9-,10-,12-,13-/m1/s1
InChIKeyHTSWKCQLFDXXHD-FPQZTECRSA-N
MW373.33 g/mol
LogP1.37
Rot. Bonds6

About (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 124719713) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID124719713
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name(1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2
InChIInChI=1S/C16H18F3N3O4/c1-8-7-11(16(17,18)19)21-22(8)6-2-5-20-14(23)12-9-3-4-10(26-9)13(12)15(24)25/h3-4,7,9-10,12-13H,2,5-6H2,1H3,(H,20,23)(H,24,25)/t9-,10-,12-,13-/m1/s1
InChIKeyHTSWKCQLFDXXHD-FPQZTECRSA-N
XLogP1.37
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopentanecarboxamide
CID 35290168
(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,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
3-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 4771349
(1S,2R,3S,4S)-3-(butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98162670
(1R,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124536386
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 124719713) is (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1cc(C(F)(F)F)nn1CCCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HTSWKCQLFDXXHD-FPQZTECRSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-8-7-11(16(17,18)19)21-22(8)6-2-5-20-14(23)12-9-3-4-10(26-9)13(12)15(24)25/h3-4,7,9-10,12-13H,2,5-6H2,1H3,(H,20,23)(H,24,25)/t9-,10-,12-,13-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 373.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 124719713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).