[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C23H20F3N3O3 — CID 58550741

IUPAC[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(F)c2OC(F)F)CC1
InChIInChI=1S/C23H20F3N3O3/c1-28-19-14-5-2-3-8-18(14)32-23(16(19)13-27-28)9-11-29(12-10-23)21(30)15-6-4-7-17(24)20(15)31-22(25)26/h2-8,13,22H,9-12H2,1H3
InChIKeyJTLKGVZMVGEWSI-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.35
Rot. Bonds3

About [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58550741) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58550741
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(F)c2OC(F)F)CC1
InChIInChI=1S/C23H20F3N3O3/c1-28-19-14-5-2-3-8-18(14)32-23(16(19)13-27-28)9-11-29(12-10-23)21(30)15-6-4-7-17(24)20(15)31-22(25)26/h2-8,13,22H,9-12H2,1H3
InChIKeyJTLKGVZMVGEWSI-UHFFFAOYSA-N
XLogP4.35
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58550741) is [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc(F)c2OC(F)F)CC1.
What is the InChIKey of [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is JTLKGVZMVGEWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-28-19-14-5-2-3-8-18(14)32-23(16(19)13-27-28)9-11-29(12-10-23)21(30)15-6-4-7-17(24)20(15)31-22(25)26/h2-8,13,22H,9-12H2,1H3.
What are the key properties of [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
[2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 443.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58550741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).