1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C20H29N3O2 — CID 95981062

IUPAC1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1ccc([C@H]2CCCCCN2C(=O)CCc2c(C)nn(C)c2C)o1
InChIInChI=1S/C20H29N3O2/c1-14-9-11-19(25-14)18-8-6-5-7-13-23(18)20(24)12-10-17-15(2)21-22(4)16(17)3/h9,11,18H,5-8,10,12-13H2,1-4H3/t18-/m1/s1
InChIKeyJSNVTHGNTHSKGI-GOSISDBHSA-N
MW343.47 g/mol
LogP4.01
Rot. Bonds4

About 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 95981062) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID95981062
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1ccc([C@H]2CCCCCN2C(=O)CCc2c(C)nn(C)c2C)o1
InChIInChI=1S/C20H29N3O2/c1-14-9-11-19(25-14)18-8-6-5-7-13-23(18)20(24)12-10-17-15(2)21-22(4)16(17)3/h9,11,18H,5-8,10,12-13H2,1-4H3/t18-/m1/s1
InChIKeyJSNVTHGNTHSKGI-GOSISDBHSA-N
XLogP4.01
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(furan-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131897278
1-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70729927
1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940608
1-[(2S)-2-phenylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 30664822
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56816814
1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70706984
1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94616521
1-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94117715
1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70783288
[3-[(2S)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-oxopropyl]urea
CID 99619252
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95352488

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 95981062) is 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1ccc([C@H]2CCCCCN2C(=O)CCc2c(C)nn(C)c2C)o1.
What is the InChIKey of 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is JSNVTHGNTHSKGI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14-9-11-19(25-14)18-8-6-5-7-13-23(18)20(24)12-10-17-15(2)21-22(4)16(17)3/h9,11,18H,5-8,10,12-13H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 343.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95981062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).