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

C23H21F2N3O4S — CID 58551461

IUPAC[4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C23H21F2N3O4S/c1-27-20-17-4-2-3-5-19(17)32-23(18(20)14-26-27)10-12-28(13-11-23)21(29)15-6-8-16(9-7-15)33(30,31)22(24)25/h2-9,14,22H,10-13H2,1H3
InChIKeyGGSMLMUKVUQKBW-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.61
Rot. Bonds3

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

[4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58551461) has the molecular formula C23H21F2N3O4S and a molecular weight of 473.50 g/mol. Its IUPAC name is [4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58551461
Molecular FormulaC23H21F2N3O4S
Molecular Weight473.50 g/mol
Exact Mass473.12
IUPAC Name[4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1
InChIInChI=1S/C23H21F2N3O4S/c1-27-20-17-4-2-3-5-19(17)32-23(18(20)14-26-27)10-12-28(13-11-23)21(29)15-6-8-16(9-7-15)33(30,31)22(24)25/h2-9,14,22H,10-13H2,1H3
InChIKeyGGSMLMUKVUQKBW-UHFFFAOYSA-N
XLogP3.61
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
[4-(Difluoromethoxy)-3-methoxyphenyl]-(1-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 54670559
(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 [4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58551461) is [4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)CC1.
What is the InChIKey of [4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is GGSMLMUKVUQKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4S/c1-27-20-17-4-2-3-5-19(17)32-23(18(20)14-26-27)10-12-28(13-11-23)21(29)15-6-8-16(9-7-15)33(30,31)22(24)25/h2-9,14,22H,10-13H2,1H3.
What are the key properties of [4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
[4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 473.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58551461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).