2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one

C19H17F3N4O2 — CID 137026652

IUPAC2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc([C@@]3(c4ccc(C(F)(F)F)cc4)CCCO3)cn2)cc(=O)[nH]1
InChIInChI=1S/C19H17F3N4O2/c1-12-24-16(9-17(27)25-12)26-11-15(10-23-26)18(7-2-8-28-18)13-3-5-14(6-4-13)19(20,21)22/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,27)/t18-/m0/s1
InChIKeyRFLTWBGJMBOEHO-SFHVURJKSA-N
MW390.37 g/mol
LogP3.34
Rot. Bonds3

About 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one

2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 137026652) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID137026652
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc([C@@]3(c4ccc(C(F)(F)F)cc4)CCCO3)cn2)cc(=O)[nH]1
InChIInChI=1S/C19H17F3N4O2/c1-12-24-16(9-17(27)25-12)26-11-15(10-23-26)18(7-2-8-28-18)13-3-5-14(6-4-13)19(20,21)22/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,27)/t18-/m0/s1
InChIKeyRFLTWBGJMBOEHO-SFHVURJKSA-N
XLogP3.34
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-[4-[(1R)-1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1,4-dihydropyrimidin-4-ol
CID 134302362
2-methyl-4-[4-[(2R)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026498
2-methyl-4-[4-[2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026499
4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026501
4-[4-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026507
2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026510
4-[4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026513
4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026515
2-methyl-4-[4-[1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026517
4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026521
4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026532
4-[4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026537

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one (CID 137026652) is 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one is Cc1nc(-n2cc([C@@]3(c4ccc(C(F)(F)F)cc4)CCCO3)cn2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is RFLTWBGJMBOEHO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-12-24-16(9-17(27)25-12)26-11-15(10-23-26)18(7-2-8-28-18)13-3-5-14(6-4-13)19(20,21)22/h3-6,9-11H,2,7-8H2,1H3,(H,24,25,27)/t18-/m0/s1.
What are the key properties of 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one?
2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 390.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[(2S)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137026652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).