7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]

C23H21ClF3N3O2 — CID 121468905

IUPAC7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]
SMILESCn1ncc2c1-c1ccc(Cl)cc1OC21CCN(Cc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C23H21ClF3N3O2/c1-29-21-17-7-6-16(24)12-20(17)31-22(18(21)13-28-29)8-10-30(11-9-22)14-15-4-2-3-5-19(15)32-23(25,26)27/h2-7,12-13H,8-11,14H2,1H3
InChIKeyKTPBXSJJSCHANR-UHFFFAOYSA-N
MW463.89 g/mol
LogP5.52
Rot. Bonds3

About 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]

7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine] (PubChem CID 121468905) has the molecular formula C23H21ClF3N3O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine].

Molecular Properties

Compound Name7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]
PubChem CID121468905
Molecular FormulaC23H21ClF3N3O2
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Name7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]
SMILESCn1ncc2c1-c1ccc(Cl)cc1OC21CCN(Cc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C23H21ClF3N3O2/c1-29-21-17-7-6-16(24)12-20(17)31-22(18(21)13-28-29)8-10-30(11-9-22)14-15-4-2-3-5-19(15)32-23(25,26)27/h2-7,12-13H,8-11,14H2,1H3
InChIKeyKTPBXSJJSCHANR-UHFFFAOYSA-N
XLogP5.52
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.89
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]?
The IUPAC name of 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine] (CID 121468905) is 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine].
What is the SMILES notation for 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]?
The canonical SMILES for 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine] is Cn1ncc2c1-c1ccc(Cl)cc1OC21CCN(Cc2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]?
The InChIKey is KTPBXSJJSCHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O2/c1-29-21-17-7-6-16(24)12-20(17)31-22(18(21)13-28-29)8-10-30(11-9-22)14-15-4-2-3-5-19(15)32-23(25,26)27/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]?
7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine] has a molecular weight of 463.89 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-1'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine] is sourced from PubChem (CID 121468905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).