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

C23H20F3N3O3 — CID 58550725

IUPAC(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C23H20F3N3O3/c1-28-20-17-7-2-3-8-19(17)32-22(18(20)14-27-28)9-11-29(12-10-22)21(30)15-5-4-6-16(13-15)31-23(24,25)26/h2-8,13-14H,9-12H2,1H3
InChIKeyMNILFUGQSCYAHI-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.51
Rot. Bonds2

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

(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 58550725) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID58550725
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C23H20F3N3O3/c1-28-20-17-7-2-3-8-19(17)32-22(18(20)14-27-28)9-11-29(12-10-22)21(30)15-5-4-6-16(13-15)31-23(24,25)26/h2-8,13-14H,9-12H2,1H3
InChIKeyMNILFUGQSCYAHI-UHFFFAOYSA-N
XLogP4.51
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone 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]-phenylmethanone
CID 127034071
N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-9H-xanthene-9-carboxamide
CID 1223828
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
CID 5308712
N-(3-methoxybenzyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetamide
CID 16020178
1-[2-[3-[(2-Fluorophenyl)methyl]-1,3-diazinan-1-yl]-2-oxoethyl]chromeno[3,4-d]pyrazol-4-one
CID 5307427
1-[2-(1,4'-bipiperidin-1'-yl)-2-oxoethyl]chromeno[4,3-c]pyrazol-4(1H)-one
CID 5309650
1-[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydrochromeno[4,3-c]pyrazole
CID 16194078
US11597728, Example 387
CID 146480314
US11597728, Example 66
CID 168058519
US11597728, Example 384
CID 168058681
US11597728, Example 385
CID 168058682
US11597728, Example 386
CID 168058683

Frequently Asked Questions

What is the IUPAC name of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone (CID 58550725) is (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is MNILFUGQSCYAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-28-20-17-7-2-3-8-19(17)32-22(18(20)14-27-28)9-11-29(12-10-22)21(30)15-5-4-6-16(13-15)31-23(24,25)26/h2-8,13-14H,9-12H2,1H3.
What are the key properties of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone?
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 443.43 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 58550725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).