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

C25H31F3N4O5 — CID 155849415

IUPAC2-methoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O3.C2HF3O2/c1-29-17-21(28)26-12-8-23(9-13-26)19-16-24-27(15-14-25-10-4-5-11-25)22(19)18-6-2-3-7-20(18)30-23;3-2(4,5)1(6)7/h2-3,6-7,16H,4-5,8-15,17H2,1H3;(H,6,7)
InChIKeyYQAYFIFBSKQZSG-UHFFFAOYSA-N
MW524.54 g/mol
LogP3.14
Rot. Bonds5

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

2-methoxy-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 155849415) has the molecular formula C25H31F3N4O5 and a molecular weight of 524.54 g/mol. Its IUPAC name is 2-methoxy-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-methoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155849415
Molecular FormulaC25H31F3N4O5
Molecular Weight524.54 g/mol
Exact Mass524.22
IUPAC Name2-methoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CCN1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O3.C2HF3O2/c1-29-17-21(28)26-12-8-23(9-13-26)19-16-24-27(15-14-25-10-4-5-11-25)22(19)18-6-2-3-7-20(18)30-23;3-2(4,5)1(6)7/h2-3,6-7,16H,4-5,8-15,17H2,1H3;(H,6,7)
InChIKeyYQAYFIFBSKQZSG-UHFFFAOYSA-N
XLogP3.14
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopentyl-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834593
1'-[(1-ethylpyrazol-4-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155843690
1'-[(2-methoxy-3-pyridinyl)methyl]-1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 171693675
[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155853229
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 58551678
(2-ethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551700
(4-fluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551550
(3-fluoro-2-methoxyphenyl)-(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551679
(3,4-diethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551279
2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171672878
(3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550848
2-methoxy-1-[6-(pyrrolidine-1-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155850147

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-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-methoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155849415) is 2-methoxy-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-methoxy-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-methoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(CC1)Oc1ccccc1-c1c2cnn1CCN1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-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 YQAYFIFBSKQZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.C2HF3O2/c1-29-17-21(28)26-12-8-23(9-13-26)19-16-24-27(15-14-25-10-4-5-11-25)22(19)18-6-2-3-7-20(18)30-23;3-2(4,5)1(6)7/h2-3,6-7,16H,4-5,8-15,17H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[1-(2-pyrrolidin-1-ylethyl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-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 524.54 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-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 155849415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).