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

C23H19ClF3N3O3 — CID 58550712

IUPAC[3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C23H19ClF3N3O3/c1-29-20-15-4-2-3-5-18(15)32-22(16(20)13-28-29)8-10-30(11-9-22)21(31)14-6-7-19(17(24)12-14)33-23(25,26)27/h2-7,12-13H,8-11H2,1H3
InChIKeyRNKJQQQEOLCVIP-UHFFFAOYSA-N
MW477.87 g/mol
LogP5.16
Rot. Bonds2

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

[3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58550712) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58550712
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name[3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C23H19ClF3N3O3/c1-29-20-15-4-2-3-5-18(15)32-22(16(20)13-28-29)8-10-30(11-9-22)21(31)14-6-7-19(17(24)12-14)33-23(25,26)27/h2-7,12-13H,8-11H2,1H3
InChIKeyRNKJQQQEOLCVIP-UHFFFAOYSA-N
XLogP5.16
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58550712) is [3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(F)(F)F)c(Cl)c2)CC1.
What is the InChIKey of [3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is RNKJQQQEOLCVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-29-20-15-4-2-3-5-18(15)32-22(16(20)13-28-29)8-10-30(11-9-22)21(31)14-6-7-19(17(24)12-14)33-23(25,26)27/h2-7,12-13H,8-11H2,1H3.
What are the key properties of [3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
[3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 477.87 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(trifluoromethoxy)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58550712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).