5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one

C21H29N3O3 — CID 66616591

IUPAC5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCNCC3)C(=O)C2(C)C)c2c1OC(C)(C)C2
InChIInChI=1S/C21H29N3O3/c1-20(2)12-15-14(6-7-16(26-5)17(15)27-20)18-21(3,4)19(25)24(23-18)13-8-10-22-11-9-13/h6-7,13,22H,8-12H2,1-5H3
InChIKeyWQAZWXHGLXUGNN-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.73
Rot. Bonds3

About 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one

5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one (PubChem CID 66616591) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one.

Molecular Properties

Compound Name5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one
PubChem CID66616591
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCNCC3)C(=O)C2(C)C)c2c1OC(C)(C)C2
InChIInChI=1S/C21H29N3O3/c1-20(2)12-15-14(6-7-16(26-5)17(15)27-20)18-21(3,4)19(25)24(23-18)13-8-10-22-11-9-13/h6-7,13,22H,8-12H2,1-5H3
InChIKeyWQAZWXHGLXUGNN-UHFFFAOYSA-N
XLogP2.73
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one with MolForge

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Related Compounds

2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10432384
2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10411395
2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10884865
(4aS,8aR)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 10970216
(4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 11035565
4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 11046445
(4aS,8aR)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 11089540
4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 11110952
(4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 10882759
5-[4-Methoxy-3-[(4-methoxyphenyl)methoxy]phenyl]-4,4-dimethyl-2-propan-2-ylpyrazol-3-one
CID 71451711
2-{1-[(2-Fluorophenyl)sulfonyl]piperidin-4-yl}-5-(7-methoxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-4-yl)-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
CID 46203679
5-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4,4-dimethyl-2-piperidin-4-yl-2,4-dihydro-3H-pyrazol-3-one hydrochloride
CID 66616579

Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one?
The IUPAC name of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one (CID 66616591) is 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one.
What is the SMILES notation for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one?
The canonical SMILES for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one is COc1ccc(C2=NN(C3CCNCC3)C(=O)C2(C)C)c2c1OC(C)(C)C2.
What is the InChIKey of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one?
The InChIKey is WQAZWXHGLXUGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2)12-15-14(6-7-16(26-5)17(15)27-20)18-21(3,4)19(25)24(23-18)13-8-10-22-11-9-13/h6-7,13,22H,8-12H2,1-5H3.
What are the key properties of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one?
5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one has a molecular weight of 371.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one is sourced from PubChem (CID 66616591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).