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

C24H27N3O — CID 44561372

IUPAC1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCCc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C24H27N3O/c1-2-23-20(17-27(25-23)21-9-4-3-5-10-21)16-26-14-12-24(13-15-26)22-11-7-6-8-19(22)18-28-24/h3-11,17H,2,12-16,18H2,1H3
InChIKeyXFTTZUDLLNOYGR-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.46
Rot. Bonds4

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

1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561372) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561372
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCCc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C24H27N3O/c1-2-23-20(17-27(25-23)21-9-4-3-5-10-21)16-26-14-12-24(13-15-26)22-11-7-6-8-19(22)18-28-24/h3-11,17H,2,12-16,18H2,1H3
InChIKeyXFTTZUDLLNOYGR-UHFFFAOYSA-N
XLogP4.46
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561372) is 1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is CCc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is XFTTZUDLLNOYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-2-23-20(17-27(25-23)21-9-4-3-5-10-21)16-26-14-12-24(13-15-26)22-11-7-6-8-19(22)18-28-24/h3-11,17H,2,12-16,18H2,1H3.
What are the key properties of 1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 373.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-ethyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).