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Molidustat

C13H14N8O2 — CID 59603622

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESO=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
InChIKeyIJMBOKOTALXLKS-UHFFFAOYSA-N
MW314.31 g/mol
LogP-0.63
Rot. Bonds3

About Molidustat

Molidustat (PubChem CID 59603622) has the molecular formula C13H14N8O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound NameMolidustat
PubChem CID59603622
Molecular FormulaC13H14N8O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
SMILESO=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
InChIKeyIJMBOKOTALXLKS-UHFFFAOYSA-N
XLogP-0.63
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 67456106
2-[6-(2,2-dihydroxy-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 165389923
4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride
CID 66726305
2-(6-cyclopropylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 68751782
1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazole-4-carbonitrile
CID 59603561
2-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 59603599
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-pyridin-3-yl-1H-pyrazol-3-one
CID 24794806
2-[6-[(5R,7S)-5-hydroxy-2-azatricyclo[5.2.0.01,3]nonan-2-yl]pyrimidin-4-yl]-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 143687150
[4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate
CID 68751138
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one
CID 25074375
[6-[3-oxo-4-(triazol-1-yl)-1H-pyrazol-2-yl]-3-pyridinyl] hydrogen carbonate;hydrochloride
CID 67456812
4-(2-diazenylethylideneamino)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one
CID 123624219

Frequently Asked Questions

What is the IUPAC name of Molidustat?
The IUPAC name of Molidustat (CID 59603622) is 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one.
What is the SMILES notation for Molidustat?
The canonical SMILES for Molidustat is O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1.
What is the InChIKey of Molidustat?
The InChIKey is IJMBOKOTALXLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2.
What are the key properties of Molidustat?
Molidustat has a molecular weight of 314.31 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Molidustat is sourced from PubChem (CID 59603622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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