1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

C23H21N3O3 — CID 73168212

IUPAC1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCc1c(C(=O)N2CCCC3(C2)OC(=O)c2ccccc23)cnn1-c1ccccc1
InChIInChI=1S/C23H21N3O3/c1-16-19(14-24-26(16)17-8-3-2-4-9-17)21(27)25-13-7-12-23(15-25)20-11-6-5-10-18(20)22(28)29-23/h2-6,8-11,14H,7,12-13,15H2,1H3
InChIKeyNHHVKMGMQCUYTN-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.48
Rot. Bonds2

About 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 73168212) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID73168212
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCc1c(C(=O)N2CCCC3(C2)OC(=O)c2ccccc23)cnn1-c1ccccc1
InChIInChI=1S/C23H21N3O3/c1-16-19(14-24-26(16)17-8-3-2-4-9-17)21(27)25-13-7-12-23(15-25)20-11-6-5-10-18(20)22(28)29-23/h2-6,8-11,14H,7,12-13,15H2,1H3
InChIKeyNHHVKMGMQCUYTN-UHFFFAOYSA-N
XLogP3.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 73168212) is 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is Cc1c(C(=O)N2CCCC3(C2)OC(=O)c2ccccc23)cnn1-c1ccccc1.
What is the InChIKey of 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is NHHVKMGMQCUYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-16-19(14-24-26(16)17-8-3-2-4-9-17)21(27)25-13-7-12-23(15-25)20-11-6-5-10-18(20)22(28)29-23/h2-6,8-11,14H,7,12-13,15H2,1H3.
What are the key properties of 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 387.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(5-methyl-1-phenylpyrazole-4-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 73168212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).