2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one

C16H27N3O — CID 79052724

IUPAC2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one
SMILESCCCn1cc(C(=O)C(C)(C)N2CCCCCC2)cn1
InChIInChI=1S/C16H27N3O/c1-4-9-19-13-14(12-17-19)15(20)16(2,3)18-10-7-5-6-8-11-18/h12-13H,4-11H2,1-3H3
InChIKeyXQRWIPWMWGMRFZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.13
Rot. Bonds5

About 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one

2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one (PubChem CID 79052724) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one
PubChem CID79052724
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one
SMILESCCCn1cc(C(=O)C(C)(C)N2CCCCCC2)cn1
InChIInChI=1S/C16H27N3O/c1-4-9-19-13-14(12-17-19)15(20)16(2,3)18-10-7-5-6-8-11-18/h12-13H,4-11H2,1-3H3
InChIKeyXQRWIPWMWGMRFZ-UHFFFAOYSA-N
XLogP3.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one?
The IUPAC name of 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one (CID 79052724) is 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one is CCCn1cc(C(=O)C(C)(C)N2CCCCCC2)cn1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one?
The InChIKey is XQRWIPWMWGMRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-9-19-13-14(12-17-19)15(20)16(2,3)18-10-7-5-6-8-11-18/h12-13H,4-11H2,1-3H3.
What are the key properties of 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one?
2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one has a molecular weight of 277.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyl-1-(1-propylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 79052724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).