[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone

C22H25N3O2S — CID 99876809

IUPAC[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESCOc1ccc([C@H]2CCCCN(C(=O)c3cc(-c4cccs4)nn3C)C2)cc1
InChIInChI=1S/C22H25N3O2S/c1-24-20(14-19(23-24)21-7-5-13-28-21)22(26)25-12-4-3-6-17(15-25)16-8-10-18(27-2)11-9-16/h5,7-11,13-14,17H,3-4,6,12,15H2,1-2H3/t17-/m0/s1
InChIKeyANZZTUPXZZJAIQ-KRWDZBQOSA-N
MW395.53 g/mol
LogP4.57
Rot. Bonds4

About [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone

[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone (PubChem CID 99876809) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
PubChem CID99876809
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
SMILESCOc1ccc([C@H]2CCCCN(C(=O)c3cc(-c4cccs4)nn3C)C2)cc1
InChIInChI=1S/C22H25N3O2S/c1-24-20(14-19(23-24)21-7-5-13-28-21)22(26)25-12-4-3-6-17(15-25)16-8-10-18(27-2)11-9-16/h5,7-11,13-14,17H,3-4,6,12,15H2,1-2H3/t17-/m0/s1
InChIKeyANZZTUPXZZJAIQ-KRWDZBQOSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone (CID 99876809) is [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone is COc1ccc([C@H]2CCCCN(C(=O)c3cc(-c4cccs4)nn3C)C2)cc1.
What is the InChIKey of [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
The InChIKey is ANZZTUPXZZJAIQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-24-20(14-19(23-24)21-7-5-13-28-21)22(26)25-12-4-3-6-17(15-25)16-8-10-18(27-2)11-9-16/h5,7-11,13-14,17H,3-4,6,12,15H2,1-2H3/t17-/m0/s1.
What are the key properties of [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone?
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone has a molecular weight of 395.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 99876809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).