1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C15H26N4O — CID 56908749

IUPAC1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCN(C)C1CCCN(C(=O)CCCc2cn[nH]c2)CC1
InChIInChI=1S/C15H26N4O/c1-18(2)14-6-4-9-19(10-8-14)15(20)7-3-5-13-11-16-17-12-13/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyLSGVWEJDZBHSSJ-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.68
Rot. Bonds5

About 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 56908749) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID56908749
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESCN(C)C1CCCN(C(=O)CCCc2cn[nH]c2)CC1
InChIInChI=1S/C15H26N4O/c1-18(2)14-6-4-9-19(10-8-14)15(20)7-3-5-13-11-16-17-12-13/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyLSGVWEJDZBHSSJ-UHFFFAOYSA-N
XLogP1.68
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 56908749) is 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is CN(C)C1CCCN(C(=O)CCCc2cn[nH]c2)CC1.
What is the InChIKey of 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is LSGVWEJDZBHSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-18(2)14-6-4-9-19(10-8-14)15(20)7-3-5-13-11-16-17-12-13/h11-12,14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 278.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 56908749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).