2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

C26H33F3N4O5 — CID 155826954

IUPAC2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O3.C2HF3O2/c1-2-30-18-22(29)27-13-9-24(10-14-27)20-17-25-28(16-15-26-11-5-6-12-26)23(20)19-7-3-4-8-21(19)31-24;3-2(4,5)1(6)7/h3-4,7-8,17H,2,5-6,9-16,18H2,1H3;(H,6,7)
InChIKeyYTIHETDZAPSRPW-UHFFFAOYSA-N
MW538.57 g/mol
LogP3.53
Rot. Bonds6

About 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid

2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826954) has the molecular formula C26H33F3N4O5 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155826954
Molecular FormulaC26H33F3N4O5
Molecular Weight538.57 g/mol
Exact Mass538.24
IUPAC Name2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N4O3.C2HF3O2/c1-2-30-18-22(29)27-13-9-24(10-14-27)20-17-25-28(16-15-26-11-5-6-12-26)23(20)19-7-3-4-8-21(19)31-24;3-2(4,5)1(6)7/h3-4,7-8,17H,2,5-6,9-16,18H2,1H3;(H,6,7)
InChIKeyYTIHETDZAPSRPW-UHFFFAOYSA-N
XLogP3.53
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[2-(7-Methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 127030161
1-[4-[2-(7-Methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 127030160
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N,N-diethylacetamide
CID 5307988
Ethyl 4-(2-{1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetyl)piperazine-1-carboxylate
CID 5308791
2-{1H,4H-Chromeno[4,3-C]pyrazol-1-YL}-1-[4-(2-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 16010667
1-[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydrochromeno[4,3-c]pyrazole
CID 16194078
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 5309010
1-[2-ethyl-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2-methylphenoxy)ethanone
CID 118741212
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 6623065
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-N-[2-(dimethylamino)ethyl]-N-ethylacetamide
CID 6622920
2-{1H,4H-Chromeno[4,3-C]pyrazol-1-YL}-N-[2-(2-methylpiperidin-1-YL)ethyl]acetamide
CID 6625136
2-{1H,4H-Chromeno[4,3-C]pyrazol-1-YL}-N-[2-(morpholin-4-YL)ethyl]acetamide
CID 20880035

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155826954) is 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CCN1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YTIHETDZAPSRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.C2HF3O2/c1-2-30-18-22(29)27-13-9-24(10-14-27)20-17-25-28(16-15-26-11-5-6-12-26)23(20)19-7-3-4-8-21(19)31-24;3-2(4,5)1(6)7/h3-4,7-8,17H,2,5-6,9-16,18H2,1H3;(H,6,7).
What are the key properties of 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 538.57 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).