(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone

C25H26FN3O4S — CID 58551414

IUPAC(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-c2c3cnn2C)cc1
InChIInChI=1S/C25H26FN3O4S/c1-16(2)34(31,32)19-7-4-17(5-8-19)24(30)29-12-10-25(11-13-29)21-15-27-28(3)23(21)20-9-6-18(26)14-22(20)33-25/h4-9,14-16H,10-13H2,1-3H3
InChIKeyKJPYNYIVCDQUJF-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.93
Rot. Bonds3

About (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone

(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone (PubChem CID 58551414) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone
PubChem CID58551414
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-c2c3cnn2C)cc1
InChIInChI=1S/C25H26FN3O4S/c1-16(2)34(31,32)19-7-4-17(5-8-19)24(30)29-12-10-25(11-13-29)21-15-27-28(3)23(21)20-9-6-18(26)14-22(20)33-25/h4-9,14-16H,10-13H2,1-3H3
InChIKeyKJPYNYIVCDQUJF-UHFFFAOYSA-N
XLogP3.93
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethoxybenzyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 16017807
(3-Fluoro-4-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670378
(1-Methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-methyl-4-(trifluoromethoxy)phenyl]methanone
CID 54670464
(3,5-Difluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670743
[2-(Difluoromethoxy)phenyl]-[1-(trifluoromethyl)spiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl]methanone
CID 54670746
(1-Methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 58550725
[2-(Difluoromethoxy)-3-fluorophenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550741
[2-(Difluoromethoxy)phenyl]-(1-ethyl-8-fluorospiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550760
[2-Fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550773
(7-Fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone
CID 58550789
(3-Ethoxy-2-fluorophenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550826
(8-Fluoro-1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 58550829

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone (CID 58551414) is (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-c2c3cnn2C)cc1.
What is the InChIKey of (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is KJPYNYIVCDQUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-16(2)34(31,32)19-7-4-17(5-8-19)24(30)29-12-10-25(11-13-29)21-15-27-28(3)23(21)20-9-6-18(26)14-22(20)33-25/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?
(7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 483.57 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 58551414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).