(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone

C23H19F4N3O3 — CID 58550829

IUPAC(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESCn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C23H19F4N3O3/c1-29-20-16-12-14(24)6-7-19(16)32-22(17(20)13-28-29)8-10-30(11-9-22)21(31)15-4-2-3-5-18(15)33-23(25,26)27/h2-7,12-13H,8-11H2,1H3
InChIKeyBLFVNOZCXJZZJT-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.65
Rot. Bonds2

About (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone

(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 58550829) has the molecular formula C23H19F4N3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID58550829
Molecular FormulaC23H19F4N3O3
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC Name(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESCn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C23H19F4N3O3/c1-29-20-16-12-14(24)6-7-19(16)32-22(17(20)13-28-29)8-10-30(11-9-22)21(31)15-4-2-3-5-18(15)33-23(25,26)27/h2-7,12-13H,8-11H2,1H3
InChIKeyBLFVNOZCXJZZJT-UHFFFAOYSA-N
XLogP4.65
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(7-Methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-phenylmethanone
CID 127034071
N-{2-[4-(2-Fluorophenyl)piperazin-1-YL]ethyl}-2-{4-oxo-1H,4H-chromeno[4,3-C]pyrazol-1-YL}acetamide
CID 5309292
5-(1-Methylpyrazol-4-yl)-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 132041675
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
CID 5308712
2-{1H,4H-Chromeno[4,3-C]pyrazol-1-YL}-1-[4-(2-fluorophenyl)piperazin-1-YL]ethan-1-one
CID 16010667
1-[2-[3-[(2-Fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
CID 5307427
2-{1-[(3R,6R)-6-Methy-1-{[2-(2,2,2-trifluoroethoxy)phenyl]carbonyl} piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314186
2-{1-[(3R,6R)-6-Methyl-1-{[2-(trifluoromethoxy)phenyl]carbonyl} piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121344813
2-{1-[(3R,6R)-1-{[2-(2,2-Difluoroethoxy)phenyl]carbonyl}-6-methylpiperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121344817
8-methyl-1-(2-oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-1H,4H-chromeno[4,3-c]pyrazol-4-one
CID 16009190
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-8-methylchromeno[4,3-c]pyrazol-4-one
CID 5307803
1-{2-[4-(2-Fluorophenyl)piperazin-1-YL]-2-oxoethyl}-8-methyl-1H,4H-chromeno[4,3-C]pyrazol-4-one
CID 16009172

Frequently Asked Questions

What is the IUPAC name of (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone (CID 58550829) is (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone is Cn1ncc2c1-c1cc(F)ccc1OC21CCN(C(=O)c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is BLFVNOZCXJZZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O3/c1-29-20-16-12-14(24)6-7-19(16)32-22(17(20)13-28-29)8-10-30(11-9-22)21(31)15-4-2-3-5-18(15)33-23(25,26)27/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone?
(8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 461.42 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 58550829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).