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

C21H29N3O — CID 25060809

IUPAC1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
SMILESCC(C)CCN1CCC2(CC1)OCCc1c2cnn1-c1ccccc1
InChIInChI=1S/C21H29N3O/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/h3-7,16-17H,8-15H2,1-2H3
InChIKeyBGONCWNJYFFRJI-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.78
Rot. Bonds4

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

1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] (PubChem CID 25060809) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine].

Molecular Properties

Compound Name1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
PubChem CID25060809
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
SMILESCC(C)CCN1CCC2(CC1)OCCc1c2cnn1-c1ccccc1
InChIInChI=1S/C21H29N3O/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/h3-7,16-17H,8-15H2,1-2H3
InChIKeyBGONCWNJYFFRJI-UHFFFAOYSA-N
XLogP3.78
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]?
The IUPAC name of 1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] (CID 25060809) is 1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine].
What is the SMILES notation for 1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]?
The canonical SMILES for 1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] is CC(C)CCN1CCC2(CC1)OCCc1c2cnn1-c1ccccc1.
What is the InChIKey of 1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]?
The InChIKey is BGONCWNJYFFRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/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/h3-7,16-17H,8-15H2,1-2H3.
What are the key properties of 1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]?
1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] has a molecular weight of 339.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine] is sourced from PubChem (CID 25060809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).