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

C24H24FN3O3 — CID 58550826

IUPAC(3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCCOc1cccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c1F
InChIInChI=1S/C24H24FN3O3/c1-3-30-20-10-6-8-17(21(20)25)23(29)28-13-11-24(12-14-28)18-15-26-27(2)22(18)16-7-4-5-9-19(16)31-24/h4-10,15H,3,11-14H2,1-2H3
InChIKeyLFCHXLSIHLCAIO-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.15
Rot. Bonds3

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

(3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58550826) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is (3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58550826
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name(3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCCOc1cccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c1F
InChIInChI=1S/C24H24FN3O3/c1-3-30-20-10-6-8-17(21(20)25)23(29)28-13-11-24(12-14-28)18-15-26-27(2)22(18)16-7-4-5-9-19(16)31-24/h4-10,15H,3,11-14H2,1-2H3
InChIKeyLFCHXLSIHLCAIO-UHFFFAOYSA-N
XLogP4.15
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58550826) is (3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is CCOc1cccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c1F.
What is the InChIKey of (3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is LFCHXLSIHLCAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-3-30-20-10-6-8-17(21(20)25)23(29)28-13-11-24(12-14-28)18-15-26-27(2)22(18)16-7-4-5-9-19(16)31-24/h4-10,15H,3,11-14H2,1-2H3.
What are the key properties of (3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
(3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 421.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58550826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).