N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide

C17H28N4O2 — CID 91776326

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide
SMILESCc1cc(C)n(CCN(C)C(=O)CCN2CCCCCC2=O)n1
InChIInChI=1S/C17H28N4O2/c1-14-13-15(2)21(18-14)12-11-19(3)16(22)8-10-20-9-6-4-5-7-17(20)23/h13H,4-12H2,1-3H3
InChIKeyLAJAKQXAVMPUOS-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.75
Rot. Bonds6

About N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide (PubChem CID 91776326) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide
PubChem CID91776326
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide
SMILESCc1cc(C)n(CCN(C)C(=O)CCN2CCCCCC2=O)n1
InChIInChI=1S/C17H28N4O2/c1-14-13-15(2)21(18-14)12-11-19(3)16(22)8-10-20-9-6-4-5-7-17(20)23/h13H,4-12H2,1-3H3
InChIKeyLAJAKQXAVMPUOS-UHFFFAOYSA-N
XLogP1.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide (CID 91776326) is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide is Cc1cc(C)n(CCN(C)C(=O)CCN2CCCCCC2=O)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide?
The InChIKey is LAJAKQXAVMPUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-14-13-15(2)21(18-14)12-11-19(3)16(22)8-10-20-9-6-4-5-7-17(20)23/h13H,4-12H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide?
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide has a molecular weight of 320.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide is sourced from PubChem (CID 91776326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).