1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane

C17H25N3S — CID 46366472

IUPAC1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccsc1C1CCCCCN1Cc1cn(C)nc1C
InChIInChI=1S/C17H25N3S/c1-13-8-10-21-17(13)16-7-5-4-6-9-20(16)12-15-11-19(3)18-14(15)2/h8,10-11,16H,4-7,9,12H2,1-3H3
InChIKeyRQYQWMRZBKQFGS-UHFFFAOYSA-N
MW303.48 g/mol
LogP4.22
Rot. Bonds3

About 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane

1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane (PubChem CID 46366472) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane.

Molecular Properties

Compound Name1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane
PubChem CID46366472
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane
SMILESCc1ccsc1C1CCCCCN1Cc1cn(C)nc1C
InChIInChI=1S/C17H25N3S/c1-13-8-10-21-17(13)16-7-5-4-6-9-20(16)12-15-11-19(3)18-14(15)2/h8,10-11,16H,4-7,9,12H2,1-3H3
InChIKeyRQYQWMRZBKQFGS-UHFFFAOYSA-N
XLogP4.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane?
The IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane (CID 46366472) is 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane.
What is the SMILES notation for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane?
The canonical SMILES for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane is Cc1ccsc1C1CCCCCN1Cc1cn(C)nc1C.
What is the InChIKey of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane?
The InChIKey is RQYQWMRZBKQFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-13-8-10-21-17(13)16-7-5-4-6-9-20(16)12-15-11-19(3)18-14(15)2/h8,10-11,16H,4-7,9,12H2,1-3H3.
What are the key properties of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane?
1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane has a molecular weight of 303.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methylthiophen-2-yl)azepane is sourced from PubChem (CID 46366472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).