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

C22H22ClN3O — CID 169137868

IUPAC5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1ccc2c(c1)C1(CCN(Cc3cnn(-c4ccccc4)c3)CC1)OC2
InChIInChI=1S/C22H22ClN3O/c23-19-7-6-18-16-27-22(21(18)12-19)8-10-25(11-9-22)14-17-13-24-26(15-17)20-4-2-1-3-5-20/h1-7,12-13,15H,8-11,14,16H2
InChIKeyJYQDIQSWLCWIHU-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.55
Rot. Bonds3

About 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]

5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 169137868) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID169137868
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESClc1ccc2c(c1)C1(CCN(Cc3cnn(-c4ccccc4)c3)CC1)OC2
InChIInChI=1S/C22H22ClN3O/c23-19-7-6-18-16-27-22(21(18)12-19)8-10-25(11-9-22)14-17-13-24-26(15-17)20-4-2-1-3-5-20/h1-7,12-13,15H,8-11,14,16H2
InChIKeyJYQDIQSWLCWIHU-UHFFFAOYSA-N
XLogP4.55
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 169137868) is 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Clc1ccc2c(c1)C1(CCN(Cc3cnn(-c4ccccc4)c3)CC1)OC2.
What is the InChIKey of 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is JYQDIQSWLCWIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-19-7-6-18-16-27-22(21(18)12-19)8-10-25(11-9-22)14-17-13-24-26(15-17)20-4-2-1-3-5-20/h1-7,12-13,15H,8-11,14,16H2.
What are the key properties of 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 379.89 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1'-[(1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 169137868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).