N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide

C16H28N4O — CID 71910881

IUPACN-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide
SMILESCc1c(CCNC(=O)N2CCC(C)CC(C)C2)cnn1C
InChIInChI=1S/C16H28N4O/c1-12-6-8-20(11-13(2)9-12)16(21)17-7-5-15-10-18-19(4)14(15)3/h10,12-13H,5-9,11H2,1-4H3,(H,17,21)
InChIKeyGTKGPXXLMUYGAW-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.35
Rot. Bonds3

About N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide

N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide (PubChem CID 71910881) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide
PubChem CID71910881
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC NameN-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide
SMILESCc1c(CCNC(=O)N2CCC(C)CC(C)C2)cnn1C
InChIInChI=1S/C16H28N4O/c1-12-6-8-20(11-13(2)9-12)16(21)17-7-5-15-10-18-19(4)14(15)3/h10,12-13H,5-9,11H2,1-4H3,(H,17,21)
InChIKeyGTKGPXXLMUYGAW-UHFFFAOYSA-N
XLogP2.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide?
The IUPAC name of N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide (CID 71910881) is N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide.
What is the SMILES notation for N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide?
The canonical SMILES for N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide is Cc1c(CCNC(=O)N2CCC(C)CC(C)C2)cnn1C.
What is the InChIKey of N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide?
The InChIKey is GTKGPXXLMUYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-12-6-8-20(11-13(2)9-12)16(21)17-7-5-15-10-18-19(4)14(15)3/h10,12-13H,5-9,11H2,1-4H3,(H,17,21).
What are the key properties of N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide?
N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide has a molecular weight of 292.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylazepane-1-carboxamide is sourced from PubChem (CID 71910881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).