1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine

C14H26N4 — CID 70757815

IUPAC1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine
SMILESCCn1nc(C)c(CN2CCCCC(N)C2)c1C
InChIInChI=1S/C14H26N4/c1-4-18-12(3)14(11(2)16-18)10-17-8-6-5-7-13(15)9-17/h13H,4-10,15H2,1-3H3
InChIKeyGGCCUFYMBOCTQE-UHFFFAOYSA-N
MW250.39 g/mol
LogP1.83
Rot. Bonds3

About 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine (PubChem CID 70757815) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine.

Molecular Properties

Compound Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine
PubChem CID70757815
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine
SMILESCCn1nc(C)c(CN2CCCCC(N)C2)c1C
InChIInChI=1S/C14H26N4/c1-4-18-12(3)14(11(2)16-18)10-17-8-6-5-7-13(15)9-17/h13H,4-10,15H2,1-3H3
InChIKeyGGCCUFYMBOCTQE-UHFFFAOYSA-N
XLogP1.83
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine?
The IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine (CID 70757815) is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine.
What is the SMILES notation for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine?
The canonical SMILES for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine is CCn1nc(C)c(CN2CCCCC(N)C2)c1C.
What is the InChIKey of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine?
The InChIKey is GGCCUFYMBOCTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-4-18-12(3)14(11(2)16-18)10-17-8-6-5-7-13(15)9-17/h13H,4-10,15H2,1-3H3.
What are the key properties of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine?
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine has a molecular weight of 250.39 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azepan-3-amine is sourced from PubChem (CID 70757815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).