2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one

C14H12F3N7O2S — CID 25074375

IUPAC2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one
SMILESO=c1c(-c2nnc(C(F)(F)F)s2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C14H12F3N7O2S/c15-14(16,17)13-22-21-11(27-13)8-6-20-24(12(8)25)10-5-9(18-7-19-10)23-1-3-26-4-2-23/h5-7,20H,1-4H2
InChIKeyXZOLEEMUCQKVOT-UHFFFAOYSA-N
MW399.36 g/mol
LogP1.33
Rot. Bonds3

About 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one

2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 25074375) has the molecular formula C14H12F3N7O2S and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one
PubChem CID25074375
Molecular FormulaC14H12F3N7O2S
Molecular Weight399.36 g/mol
Exact Mass399.07
IUPAC Name2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one
SMILESO=c1c(-c2nnc(C(F)(F)F)s2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C14H12F3N7O2S/c15-14(16,17)13-22-21-11(27-13)8-6-20-24(12(8)25)10-5-9(18-7-19-10)23-1-3-26-4-2-23/h5-7,20H,1-4H2
InChIKeyXZOLEEMUCQKVOT-UHFFFAOYSA-N
XLogP1.33
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(6-morpholin-4-ylpyrimidin-4-yl)-4-pyridin-3-yl-1H-pyrazol-3-one
CID 24794806
ethane;5-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]pyridine-3-carbonitrile
CID 143659898
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 59603622
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 67456106
[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
1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazole-4-carbonitrile
CID 59603561
4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride
CID 66726305
4-(2-diazenylethylideneamino)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one
CID 123624219
2-(6-piperidin-1-ylpyrimidin-4-yl)-4-pyridin-3-yl-1H-pyrazol-3-one
CID 25073750
4-[6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122282533
4-(6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbaldehyde
CID 112857021
4-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122282517

Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one (CID 25074375) is 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one is O=c1c(-c2nnc(C(F)(F)F)s2)c[nH]n1-c1cc(N2CCOCC2)ncn1.
What is the InChIKey of 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one?
The InChIKey is XZOLEEMUCQKVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N7O2S/c15-14(16,17)13-22-21-11(27-13)8-6-20-24(12(8)25)10-5-9(18-7-19-10)23-1-3-26-4-2-23/h5-7,20H,1-4H2.
What are the key properties of 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one?
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 399.36 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 25074375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).