1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one

C17H30N4O — CID 131933931

IUPAC1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCCCCCCCN1CCN(C(=O)CCc2cn[nH]c2)CC1
InChIInChI=1S/C17H30N4O/c1-2-3-4-5-6-9-20-10-12-21(13-11-20)17(22)8-7-16-14-18-19-15-16/h14-15H,2-13H2,1H3,(H,18,19)
InChIKeyACOKIXZXSCBIQR-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.46
Rot. Bonds9

About 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one

1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one (PubChem CID 131933931) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
PubChem CID131933931
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
SMILESCCCCCCCN1CCN(C(=O)CCc2cn[nH]c2)CC1
InChIInChI=1S/C17H30N4O/c1-2-3-4-5-6-9-20-10-12-21(13-11-20)17(22)8-7-16-14-18-19-15-16/h14-15H,2-13H2,1H3,(H,18,19)
InChIKeyACOKIXZXSCBIQR-UHFFFAOYSA-N
XLogP2.46
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one (CID 131933931) is 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one is CCCCCCCN1CCN(C(=O)CCc2cn[nH]c2)CC1.
What is the InChIKey of 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one?
The InChIKey is ACOKIXZXSCBIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-2-3-4-5-6-9-20-10-12-21(13-11-20)17(22)8-7-16-14-18-19-15-16/h14-15H,2-13H2,1H3,(H,18,19).
What are the key properties of 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one?
1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one has a molecular weight of 306.45 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 131933931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).