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

C22H23N3O — CID 44561338

IUPAC1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc(-n2cc(CN3CCC4(CC3)OCc3ccccc34)cn2)cc1
InChIInChI=1S/C22H23N3O/c1-2-7-20(8-3-1)25-16-18(14-23-25)15-24-12-10-22(11-13-24)21-9-5-4-6-19(21)17-26-22/h1-9,14,16H,10-13,15,17H2
InChIKeyNDTXRUQWRFTQPN-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.89
Rot. Bonds3

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

1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561338) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561338
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESc1ccc(-n2cc(CN3CCC4(CC3)OCc3ccccc34)cn2)cc1
InChIInChI=1S/C22H23N3O/c1-2-7-20(8-3-1)25-16-18(14-23-25)15-24-12-10-22(11-13-24)21-9-5-4-6-19(21)17-26-22/h1-9,14,16H,10-13,15,17H2
InChIKeyNDTXRUQWRFTQPN-UHFFFAOYSA-N
XLogP3.89
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(Cyclohexylmethyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25015387
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
1'-(3-Methylbut-3-enyl)-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 54758206
1'-Benzyl-6-methoxy-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25059766
6-Methoxy-1-phenyl-1'-(2-phenylethyl)spiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060025
6-Methoxy-1-phenyl-1'-(4-phenylbutyl)spiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060287
6-Methoxy-1-phenyl-1'-(3-phenylpropyl)spiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060559
1'-Benzyl-1-methylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060565
1'-Benzyl-1-phenylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060807

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561338) is 1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is c1ccc(-n2cc(CN3CCC4(CC3)OCc3ccccc34)cn2)cc1.
What is the InChIKey of 1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is NDTXRUQWRFTQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-2-7-20(8-3-1)25-16-18(14-23-25)15-24-12-10-22(11-13-24)21-9-5-4-6-19(21)17-26-22/h1-9,14,16H,10-13,15,17H2.
What are the key properties of 1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 345.45 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).