(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone

C23H20F3N3O4S — CID 58551678

IUPAC(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H20F3N3O4S/c1-28-20-17-4-2-3-5-19(17)33-22(18(20)14-27-28)10-12-29(13-11-22)21(30)15-6-8-16(9-7-15)34(31,32)23(24,25)26/h2-9,14H,10-13H2,1H3
InChIKeyJQYSVOUHDAZZTK-UHFFFAOYSA-N
MW491.49 g/mol
LogP3.90
Rot. Bonds2

About (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone

(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone (PubChem CID 58551678) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
PubChem CID58551678
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Name(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H20F3N3O4S/c1-28-20-17-4-2-3-5-19(17)33-22(18(20)14-27-28)10-12-29(13-11-22)21(30)15-6-8-16(9-7-15)34(31,32)23(24,25)26/h2-9,14H,10-13H2,1H3
InChIKeyJQYSVOUHDAZZTK-UHFFFAOYSA-N
XLogP3.90
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550848
(3-fluoro-4-propan-2-yloxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550915
(3,4-diethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551279
(3-methoxy-4-propan-2-ylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551201
(2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551437
(3-fluoro-2-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551510
(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551530
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 140621760
(3-methoxy-4-propan-2-yloxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670653
[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 163763263
(2-ethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551700
5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-propan-2-yloxybenzonitrile
CID 58551266

Frequently Asked Questions

What is the IUPAC name of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The IUPAC name of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone (CID 58551678) is (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone.
What is the SMILES notation for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The canonical SMILES for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?
The InChIKey is JQYSVOUHDAZZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-28-20-17-4-2-3-5-19(17)33-22(18(20)14-27-28)10-12-29(13-11-22)21(30)15-6-8-16(9-7-15)34(31,32)23(24,25)26/h2-9,14H,10-13H2,1H3.
What are the key properties of (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone?
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone has a molecular weight of 491.49 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 58551678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).