1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]

C21H27N3O — CID 54758206

IUPAC1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
SMILESC=C(C)CCN1CCC2(CC1)OCCc1c2cnn1-c1ccccc1
InChIInChI=1S/C21H27N3O/c1-17(2)8-12-23-13-10-21(11-14-23)19-16-22-24(20(19)9-15-25-21)18-6-4-3-5-7-18/h3-7,16H,1,8-15H2,2H3
InChIKeyOUVHQMROFQDUFS-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.70
Rot. Bonds4

About 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]

1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] (PubChem CID 54758206) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine].

Molecular Properties

Compound Name1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
PubChem CID54758206
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
SMILESC=C(C)CCN1CCC2(CC1)OCCc1c2cnn1-c1ccccc1
InChIInChI=1S/C21H27N3O/c1-17(2)8-12-23-13-10-21(11-14-23)19-16-22-24(20(19)9-15-25-21)18-6-4-3-5-7-18/h3-7,16H,1,8-15H2,2H3
InChIKeyOUVHQMROFQDUFS-UHFFFAOYSA-N
XLogP3.70
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]?
The IUPAC name of 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] (CID 54758206) is 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine].
What is the SMILES notation for 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]?
The canonical SMILES for 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] is C=C(C)CCN1CCC2(CC1)OCCc1c2cnn1-c1ccccc1.
What is the InChIKey of 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]?
The InChIKey is OUVHQMROFQDUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17(2)8-12-23-13-10-21(11-14-23)19-16-22-24(20(19)9-15-25-21)18-6-4-3-5-7-18/h3-7,16H,1,8-15H2,2H3.
What are the key properties of 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]?
1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] has a molecular weight of 337.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] is sourced from PubChem (CID 54758206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).