2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C13H16N4O3 — CID 78178974

IUPAC2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1[nH]n(C2=NC(=O)C3CCCC3=N2)c(=O)c1CCO
InChIInChI=1S/C13H16N4O3/c1-7-8(5-6-18)12(20)17(16-7)13-14-10-4-2-3-9(10)11(19)15-13/h9,16,18H,2-6H2,1H3
InChIKeyZCXBREIPAIGANB-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.01
Rot. Bonds2

About 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 78178974) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID78178974
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCc1[nH]n(C2=NC(=O)C3CCCC3=N2)c(=O)c1CCO
InChIInChI=1S/C13H16N4O3/c1-7-8(5-6-18)12(20)17(16-7)13-14-10-4-2-3-9(10)11(19)15-13/h9,16,18H,2-6H2,1H3
InChIKeyZCXBREIPAIGANB-UHFFFAOYSA-N
XLogP0.01
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 78178974) is 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is Cc1[nH]n(C2=NC(=O)C3CCCC3=N2)c(=O)c1CCO.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is ZCXBREIPAIGANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-7-8(5-6-18)12(20)17(16-7)13-14-10-4-2-3-9(10)11(19)15-13/h9,16,18H,2-6H2,1H3.
What are the key properties of 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 276.30 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 78178974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).