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

C23H20ClF2N3O3 — CID 58551580

IUPAC(8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone
SMILESCn1ncc2c1-c1cc(Cl)ccc1OC21CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C23H20ClF2N3O3/c1-28-20-16-12-14(24)6-7-19(16)32-23(17(20)13-27-28)8-10-29(11-9-23)21(30)15-4-2-3-5-18(15)31-22(25)26/h2-7,12-13,22H,8-11H2,1H3
InChIKeyLIYFBCQJFSUZKF-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.87
Rot. Bonds3

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

(8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone (PubChem CID 58551580) has the molecular formula C23H20ClF2N3O3 and a molecular weight of 459.88 g/mol. Its IUPAC name is (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone
PubChem CID58551580
Molecular FormulaC23H20ClF2N3O3
Molecular Weight459.88 g/mol
Exact Mass459.12
IUPAC Name(8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone
SMILESCn1ncc2c1-c1cc(Cl)ccc1OC21CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C23H20ClF2N3O3/c1-28-20-16-12-14(24)6-7-19(16)32-23(17(20)13-27-28)8-10-29(11-9-23)21(30)15-4-2-3-5-18(15)31-22(25)26/h2-7,12-13,22H,8-11H2,1H3
InChIKeyLIYFBCQJFSUZKF-UHFFFAOYSA-N
XLogP4.87
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone?
The IUPAC name of (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone (CID 58551580) is (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone is Cn1ncc2c1-c1cc(Cl)ccc1OC21CCN(C(=O)c2ccccc2OC(F)F)CC1.
What is the InChIKey of (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone?
The InChIKey is LIYFBCQJFSUZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3/c1-28-20-16-12-14(24)6-7-19(16)32-23(17(20)13-27-28)8-10-29(11-9-23)21(30)15-4-2-3-5-18(15)31-22(25)26/h2-7,12-13,22H,8-11H2,1H3.
What are the key properties of (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone?
(8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone has a molecular weight of 459.88 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 58551580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).