1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H18F3N3O3 — CID 131962010

IUPAC1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)12-5-6-20(19-12)8-13(22)21-10-4-2-1-3-9(10)7-11(21)14(23)24/h5-6,9-11H,1-4,7-8H2,(H,23,24)
InChIKeyZFAYVMOXASZYCC-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.15
Rot. Bonds3

About 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 131962010) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID131962010
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C15H18F3N3O3/c16-15(17,18)12-5-6-20(19-12)8-13(22)21-10-4-2-1-3-9(10)7-11(21)14(23)24/h5-6,9-11H,1-4,7-8H2,(H,23,24)
InChIKeyZFAYVMOXASZYCC-UHFFFAOYSA-N
XLogP2.15
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 61153712
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 116635996
3-methyl-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 102776035
1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 155944740
2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 64813881
(2S,3aR,7aS)-1-[2-(benzotriazol-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147819
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2809216
N-cyclopropyl-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 115593407
1-(oxazinan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 113375826

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 131962010) is 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ZFAYVMOXASZYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c16-15(17,18)12-5-6-20(19-12)8-13(22)21-10-4-2-1-3-9(10)7-11(21)14(23)24/h5-6,9-11H,1-4,7-8H2,(H,23,24).
What are the key properties of 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 131962010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).