2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride

C15H15ClF3N7O2 — CID 67457646

IUPAC2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride
SMILESCl.O=c1c(-n2cnc(C(F)(F)F)c2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C15H14F3N7O2.ClH/c16-15(17,18)11-7-24(9-21-11)10-6-22-25(14(10)26)13-5-12(19-8-20-13)23-1-3-27-4-2-23;/h5-9,22H,1-4H2;1H
InChIKeyTUELRBCOBFFSNG-UHFFFAOYSA-N
MW417.78 g/mol
LogP1.42
Rot. Bonds3

About 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride

2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride (PubChem CID 67457646) has the molecular formula C15H15ClF3N7O2 and a molecular weight of 417.78 g/mol. Its IUPAC name is 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride
PubChem CID67457646
Molecular FormulaC15H15ClF3N7O2
Molecular Weight417.78 g/mol
Exact Mass417.09
IUPAC Name2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride
SMILESCl.O=c1c(-n2cnc(C(F)(F)F)c2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C15H14F3N7O2.ClH/c16-15(17,18)11-7-24(9-21-11)10-6-22-25(14(10)26)13-5-12(19-8-20-13)23-1-3-27-4-2-23;/h5-9,22H,1-4H2;1H
InChIKeyTUELRBCOBFFSNG-UHFFFAOYSA-N
XLogP1.42
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
The IUPAC name of 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride (CID 67457646) is 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride.
What is the SMILES notation for 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
The canonical SMILES for 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride is Cl.O=c1c(-n2cnc(C(F)(F)F)c2)c[nH]n1-c1cc(N2CCOCC2)ncn1.
What is the InChIKey of 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
The InChIKey is TUELRBCOBFFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7O2.ClH/c16-15(17,18)11-7-24(9-21-11)10-6-22-25(14(10)26)13-5-12(19-8-20-13)23-1-3-27-4-2-23;/h5-9,22H,1-4H2;1H.
What are the key properties of 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride?
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride has a molecular weight of 417.78 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-3-one;hydrochloride is sourced from PubChem (CID 67457646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).