1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione

C17H26N4O2 — CID 20929170

IUPAC1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCCCCC1
InChIInChI=1S/C17H26N4O2/c1-14-13-15-20(11-6-12-21(15)18-14)17(23)8-7-16(22)19-9-4-2-3-5-10-19/h13H,2-12H2,1H3
InChIKeyWADXMEVMLWEOLO-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.11
Rot. Bonds3

About 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione

1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione (PubChem CID 20929170) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione
PubChem CID20929170
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCCCCC1
InChIInChI=1S/C17H26N4O2/c1-14-13-15-20(11-6-12-21(15)18-14)17(23)8-7-16(22)19-9-4-2-3-5-10-19/h13H,2-12H2,1H3
InChIKeyWADXMEVMLWEOLO-UHFFFAOYSA-N
XLogP2.11
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione?
The IUPAC name of 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione (CID 20929170) is 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione.
What is the SMILES notation for 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione?
The canonical SMILES for 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione is Cc1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione?
The InChIKey is WADXMEVMLWEOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-14-13-15-20(11-6-12-21(15)18-14)17(23)8-7-16(22)19-9-4-2-3-5-10-19/h13H,2-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione?
1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione has a molecular weight of 318.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)butane-1,4-dione is sourced from PubChem (CID 20929170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).