6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H17F3N4O3 — CID 155884058

IUPAC6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc(CO)co2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C18H17F3N4O3/c1-9-12(16-23-11(7-26)8-28-16)17(27)25-15(22-9)13(10-5-3-2-4-6-10)14(24-25)18(19,20)21/h2-6,8,13-15,22,24,26H,7H2,1H3
InChIKeySFXIHWVQXJYTTO-UHFFFAOYSA-N
MW394.35 g/mol
LogP1.89
Rot. Bonds3

About 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884058) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884058
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc(CO)co2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C18H17F3N4O3/c1-9-12(16-23-11(7-26)8-28-16)17(27)25-15(22-9)13(10-5-3-2-4-6-10)14(24-25)18(19,20)21/h2-6,8,13-15,22,24,26H,7H2,1H3
InChIKeySFXIHWVQXJYTTO-UHFFFAOYSA-N
XLogP1.89
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884058) is 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(c2nc(CO)co2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SFXIHWVQXJYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-9-12(16-23-11(7-26)8-28-16)17(27)25-15(22-9)13(10-5-3-2-4-6-10)14(24-25)18(19,20)21/h2-6,8,13-15,22,24,26H,7H2,1H3.
What are the key properties of 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 394.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).