1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C19H27N3O2 — CID 95633128

IUPAC1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCCc1ccc([C@H]2CCCCCN2C(=O)CCc2cnn(C)c2)o1
InChIInChI=1S/C19H27N3O2/c1-3-16-9-10-18(24-16)17-7-5-4-6-12-22(17)19(23)11-8-15-13-20-21(2)14-15/h9-10,13-14,17H,3-8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyGYGVBKPBMQRHTN-QGZVFWFLSA-N
MW329.44 g/mol
LogP3.65
Rot. Bonds5

About 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 95633128) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID95633128
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCCc1ccc([C@H]2CCCCCN2C(=O)CCc2cnn(C)c2)o1
InChIInChI=1S/C19H27N3O2/c1-3-16-9-10-18(24-16)17-7-5-4-6-12-22(17)19(23)11-8-15-13-20-21(2)14-15/h9-10,13-14,17H,3-8,11-12H2,1-2H3/t17-/m1/s1
InChIKeyGYGVBKPBMQRHTN-QGZVFWFLSA-N
XLogP3.65
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one
CID 56794218
1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 94655342
5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136527257
(3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124730747
[2-(5-ethylfuran-2-yl)piperidin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)methanone
CID 136539919
1-bicyclo[1.1.0]butanyl-[2-(5-ethylfuran-2-yl)azepan-1-yl]methanone
CID 167774935
3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
CID 70733559
1-cycloheptyl-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007553
[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-[5-(methylsulfonylmethyl)furan-2-yl]methanone
CID 96996576
2-(3,5-dimethylpyrazol-1-yl)-1-[2-(5-ethylfuran-2-yl)pyrrolidin-1-yl]ethanone
CID 136526405
[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-[2-(5-ethylfuran-2-yl)azepan-1-yl]methanone
CID 154737191
1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95981062

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 95633128) is 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is CCc1ccc([C@H]2CCCCCN2C(=O)CCc2cnn(C)c2)o1.
What is the InChIKey of 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is GYGVBKPBMQRHTN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-3-16-9-10-18(24-16)17-7-5-4-6-12-22(17)19(23)11-8-15-13-20-21(2)14-15/h9-10,13-14,17H,3-8,11-12H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 329.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95633128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).