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

C23H25N3O — CID 44561370

IUPAC1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C23H25N3O/c1-18-20(16-26(24-18)21-8-3-2-4-9-21)15-25-13-11-23(12-14-25)22-10-6-5-7-19(22)17-27-23/h2-10,16H,11-15,17H2,1H3
InChIKeyNIHOPCQBRMVPHG-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.20
Rot. Bonds3

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

1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 44561370) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID44561370
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C23H25N3O/c1-18-20(16-26(24-18)21-8-3-2-4-9-21)15-25-13-11-23(12-14-25)22-10-6-5-7-19(22)17-27-23/h2-10,16H,11-15,17H2,1H3
InChIKeyNIHOPCQBRMVPHG-UHFFFAOYSA-N
XLogP4.20
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 44561370) is 1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is Cc1nn(-c2ccccc2)cc1CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is NIHOPCQBRMVPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-18-20(16-26(24-18)21-8-3-2-4-9-21)15-25-13-11-23(12-14-25)22-10-6-5-7-19(22)17-27-23/h2-10,16H,11-15,17H2,1H3.
What are the key properties of 1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 359.47 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 44561370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).