3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

C17H22N6O3 — CID 137018279

IUPAC3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=C1CCN(C(=O)c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)CCN1
InChIInChI=1S/C17H22N6O3/c24-14-3-7-22(8-6-19-14)17(26)12-10-20-23-13(9-15(25)21-16(12)23)11-1-4-18-5-2-11/h9-11,18H,1-8H2,(H,19,24)(H,21,25)
InChIKeyHTGZVUUGVXTXAR-UHFFFAOYSA-N
MW358.40 g/mol
LogP-0.55
Rot. Bonds2

About 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one

3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 137018279) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID137018279
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESO=C1CCN(C(=O)c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)CCN1
InChIInChI=1S/C17H22N6O3/c24-14-3-7-22(8-6-19-14)17(26)12-10-20-23-13(9-15(25)21-16(12)23)11-1-4-18-5-2-11/h9-11,18H,1-8H2,(H,19,24)(H,21,25)
InChIKeyHTGZVUUGVXTXAR-UHFFFAOYSA-N
XLogP-0.55
TPSA111.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 137018279) is 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is O=C1CCN(C(=O)c2cnn3c(C4CCNCC4)cc(=O)[nH]c23)CCN1.
What is the InChIKey of 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is HTGZVUUGVXTXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-14-3-7-22(8-6-19-14)17(26)12-10-20-23-13(9-15(25)21-16(12)23)11-1-4-18-5-2-11/h9-11,18H,1-8H2,(H,19,24)(H,21,25).
What are the key properties of 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one?
3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 358.40 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1,4-diazepane-1-carbonyl)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137018279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).