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

C21H23F3N4O3 — CID 155884093

IUPAC6-[4-(hydroxymethyl)-5-propan-2-yl-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)c(C(C)C)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H23F3N4O3/c1-10(2)16-13(9-29)26-19(31-16)14-11(3)25-18-15(12-7-5-4-6-8-12)17(21(22,23)24)27-28(18)20(14)30/h4-8,10,15,17-18,25,27,29H,9H2,1-3H3
InChIKeyLINUBMJLIZSGSS-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.01
Rot. Bonds4

About 6-[4-(hydroxymethyl)-5-propan-2-yl-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)-5-propan-2-yl-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 155884093) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)-5-propan-2-yl-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)-5-propan-2-yl-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 CID155884093
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name6-[4-(hydroxymethyl)-5-propan-2-yl-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)c(C(C)C)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H23F3N4O3/c1-10(2)16-13(9-29)26-19(31-16)14-11(3)25-18-15(12-7-5-4-6-8-12)17(21(22,23)24)27-28(18)20(14)30/h4-8,10,15,17-18,25,27,29H,9H2,1-3H3
InChIKeyLINUBMJLIZSGSS-UHFFFAOYSA-N
XLogP3.01
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(hydroxymethyl)-5-propan-2-yl-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)-5-propan-2-yl-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 155884093) is 6-[4-(hydroxymethyl)-5-propan-2-yl-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)-5-propan-2-yl-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)-5-propan-2-yl-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)c(C(C)C)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 6-[4-(hydroxymethyl)-5-propan-2-yl-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 LINUBMJLIZSGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-10(2)16-13(9-29)26-19(31-16)14-11(3)25-18-15(12-7-5-4-6-8-12)17(21(22,23)24)27-28(18)20(14)30/h4-8,10,15,17-18,25,27,29H,9H2,1-3H3.
What are the key properties of 6-[4-(hydroxymethyl)-5-propan-2-yl-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)-5-propan-2-yl-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 436.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxymethyl)-5-propan-2-yl-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 155884093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).