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

C23H24ClN3O — CID 44561529

IUPAC1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1nn(-c2ccccc2Cl)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C23H24ClN3O/c1-17-19(15-27(25-17)22-9-5-4-8-21(22)24)14-26-12-10-23(11-13-26)20-7-3-2-6-18(20)16-28-23/h2-9,15H,10-14,16H2,1H3
InChIKeyZPSDDNFVGAEGDY-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.86
Rot. Bonds3

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

1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561529) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561529
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1nn(-c2ccccc2Cl)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C23H24ClN3O/c1-17-19(15-27(25-17)22-9-5-4-8-21(22)24)14-26-12-10-23(11-13-26)20-7-3-2-6-18(20)16-28-23/h2-9,15H,10-14,16H2,1H3
InChIKeyZPSDDNFVGAEGDY-UHFFFAOYSA-N
XLogP4.86
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561529) is 1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1nn(-c2ccccc2Cl)cc1CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is ZPSDDNFVGAEGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O/c1-17-19(15-27(25-17)22-9-5-4-8-21(22)24)14-26-12-10-23(11-13-26)20-7-3-2-6-18(20)16-28-23/h2-9,15H,10-14,16H2,1H3.
What are the key properties of 1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 393.92 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).