(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

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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).