2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid

C22H26F3N3O3 — CID 162207233

IUPAC2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCCc1cc(OCc2ccccc2C#N)n(CC2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O.C2HF3O2/c1-2-7-19-12-20(23(22-19)14-16-8-3-4-9-16)24-15-18-11-6-5-10-17(18)13-21;3-2(4,5)1(6)7/h5-6,10-12,16H,2-4,7-9,14-15H2,1H3;(H,6,7)
InChIKeyRUIFMESAPVHFOW-UHFFFAOYSA-N
MW437.46 g/mol
LogP5.11
Rot. Bonds7

About 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid

2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 162207233) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID162207233
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCCCc1cc(OCc2ccccc2C#N)n(CC2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O.C2HF3O2/c1-2-7-19-12-20(23(22-19)14-16-8-3-4-9-16)24-15-18-11-6-5-10-17(18)13-21;3-2(4,5)1(6)7/h5-6,10-12,16H,2-4,7-9,14-15H2,1H3;(H,6,7)
InChIKeyRUIFMESAPVHFOW-UHFFFAOYSA-N
XLogP5.11
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(cyclopentylmethyl)-5-[(2-fluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 66665335
5-[(2-chloro-4-fluorophenyl)methoxy]-1-(cyclopentylmethyl)-3-propylpyrazole
CID 162239924
1-(cyclohexylmethyl)-5-[(2-fluoro-5-methylphenyl)methoxy]-3-propylpyrazole;hydrochloride
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2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile
CID 66665101
1-[1-(cyclopentylmethyl)-5-phenylmethoxypyrazol-3-yl]-N-methylmethanamine
CID 66665075
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
[1-(cyclohexylmethyl)-5-phenylmethoxypyrazol-3-yl]-ethoxymethanol
CID 135230550
2-[[4-(1-methyl-3-propylpyrazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 70758341
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,3-diazinan-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 77282089
[bromo(difluoro)methyl]benzene;tert-butyl N-[[1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[1-(cyclohexylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl]-N-methylcarbamate;1-(cyclohexylmethyl)-5-[difluoro(phenyl)methoxy]-3-propylpyrazole;hydrochloride
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1-(cyclohexylmethyl)-5-phenylmethoxy-N-(trideuteriomethyl)pyrazole-3-carboxamide
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4-[2-[6-[(2-cyanophenyl)methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 162207233) is 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid is CCCc1cc(OCc2ccccc2C#N)n(CC2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is RUIFMESAPVHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.C2HF3O2/c1-2-7-19-12-20(23(22-19)14-16-8-3-4-9-16)24-15-18-11-6-5-10-17(18)13-21;3-2(4,5)1(6)7/h5-6,10-12,16H,2-4,7-9,14-15H2,1H3;(H,6,7).
What are the key properties of 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid?
2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 437.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclopentylmethyl)-3-propylpyrazol-5-yl]oxymethyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162207233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).