1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

C25H29N3O — CID 44561373

IUPAC1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(C)c1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H29N3O/c1-19(2)24-21(17-28(26-24)22-9-4-3-5-10-22)16-27-14-12-25(13-15-27)23-11-7-6-8-20(23)18-29-25/h3-11,17,19H,12-16,18H2,1-2H3
InChIKeyFDMSKQHVHGLIJY-UHFFFAOYSA-N
MW387.53 g/mol
LogP5.02
Rot. Bonds4

About 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561373) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561373
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(C)c1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C25H29N3O/c1-19(2)24-21(17-28(26-24)22-9-4-3-5-10-22)16-27-14-12-25(13-15-27)23-11-7-6-8-20(23)18-29-25/h3-11,17,19H,12-16,18H2,1-2H3
InChIKeyFDMSKQHVHGLIJY-UHFFFAOYSA-N
XLogP5.02
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] with MolForge

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Related Compounds

1'-benzyl-6-methoxy-1-phenylspiro[6H-furo[3,4-d]pyrazole-4,4'-piperidine]
CID 24939244
1'-[4-(1-pyridin-4-ylindol-3-yl)butyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 9980526
1''-[4-(1-methyl-1H-3-indolyl)butyl]spiro[1,3-dihydroisobenzofuran-1,4''-(hexahydropyridine)]
CID 10362072
1'-(Cyclohexylmethyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25015387
6-Methoxy-1'-pentyl-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060020
6-Methoxy-1'-(3-methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060021
1'-(Cyclohexylmethyl)-6-methoxy-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060024
1'-[(4-Fluorophenyl)methyl]-6-methoxy-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060290
1'-(3-Methylbutyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060809
1-Phenyl-1'-(3-phenylpropyl)spiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060811
1-Methyl-1'-(3-phenylpropyl)spiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25061063
1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 44561529

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561373) is 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is CC(C)c1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is FDMSKQHVHGLIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-19(2)24-21(17-28(26-24)22-9-4-3-5-10-22)16-27-14-12-25(13-15-27)23-11-7-6-8-20(23)18-29-25/h3-11,17,19H,12-16,18H2,1-2H3.
What are the key properties of 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 387.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).