1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C26H31N3O — CID 44561374

IUPAC1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(C)(C)c1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C26H31N3O/c1-25(2,3)24-21(18-29(27-24)22-10-5-4-6-11-22)17-28-15-13-26(14-16-28)23-12-8-7-9-20(23)19-30-26/h4-12,18H,13-17,19H2,1-3H3
InChIKeyWCASNTVQSHOVGI-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.19
Rot. Bonds3

About 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561374) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561374
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(C)(C)c1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C26H31N3O/c1-25(2,3)24-21(18-29(27-24)22-10-5-4-6-11-22)17-28-15-13-26(14-16-28)23-12-8-7-9-20(23)19-30-26/h4-12,18H,13-17,19H2,1-3H3
InChIKeyWCASNTVQSHOVGI-UHFFFAOYSA-N
XLogP5.19
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561374) is 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is CC(C)(C)c1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is WCASNTVQSHOVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-25(2,3)24-21(18-29(27-24)22-10-5-4-6-11-22)17-28-15-13-26(14-16-28)23-12-8-7-9-20(23)19-30-26/h4-12,18H,13-17,19H2,1-3H3.
What are the key properties of 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 401.55 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).