3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one

C13H16N6O2 — CID 154860513

IUPAC3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(C(=O)N2CCCN(c3ncccn3)CC2)=NN1
InChIInChI=1S/C13H16N6O2/c20-11-9-10(16-17-11)12(21)18-5-2-6-19(8-7-18)13-14-3-1-4-15-13/h1,3-4H,2,5-9H2,(H,17,20)
InChIKeyUIRIBPGUGQSABP-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.61
Rot. Bonds2

About 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one

3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one (PubChem CID 154860513) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one
PubChem CID154860513
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one
SMILESO=C1CC(C(=O)N2CCCN(c3ncccn3)CC2)=NN1
InChIInChI=1S/C13H16N6O2/c20-11-9-10(16-17-11)12(21)18-5-2-6-19(8-7-18)13-14-3-1-4-15-13/h1,3-4H,2,5-9H2,(H,17,20)
InChIKeyUIRIBPGUGQSABP-UHFFFAOYSA-N
XLogP-0.61
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 4825839
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
3-(thiomorpholine-4-carbonyl)-1,4-dihydropyrazol-5-one
CID 154859786
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,2-dihydropyrazol-3-one
CID 112513842
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
3-(pyrrolidine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 43397830
3-(pyrazole-1-carbonyl)-1,4-dihydropyrazol-5-one
CID 110467670
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 22677757

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one (CID 154860513) is 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one is O=C1CC(C(=O)N2CCCN(c3ncccn3)CC2)=NN1.
What is the InChIKey of 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one?
The InChIKey is UIRIBPGUGQSABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c20-11-9-10(16-17-11)12(21)18-5-2-6-19(8-7-18)13-14-3-1-4-15-13/h1,3-4H,2,5-9H2,(H,17,20).
What are the key properties of 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one?
3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one has a molecular weight of 288.31 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 154860513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).