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

C22H19F3N4O4S — CID 155884009

IUPAC5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(S(C)(=O)=O)cccc3o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H19F3N4O4S/c1-11-15(20-27-17-13(33-20)9-6-10-14(17)34(2,31)32)21(30)29-19(26-11)16(12-7-4-3-5-8-12)18(28-29)22(23,24)25/h3-10,16,18-19,26,28H,1-2H3
InChIKeyFDLGDFFMASNQMX-UHFFFAOYSA-N
MW492.48 g/mol
LogP2.95
Rot. Bonds3

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

5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884009) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is 5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884009
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(S(C)(=O)=O)cccc3o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H19F3N4O4S/c1-11-15(20-27-17-13(33-20)9-6-10-14(17)34(2,31)32)21(30)29-19(26-11)16(12-7-4-3-5-8-12)18(28-29)22(23,24)25/h3-10,16,18-19,26,28H,1-2H3
InChIKeyFDLGDFFMASNQMX-UHFFFAOYSA-N
XLogP2.95
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884009) is 5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(c2nc3c(S(C)(=O)=O)cccc3o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FDLGDFFMASNQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c1-11-15(20-27-17-13(33-20)9-6-10-14(17)34(2,31)32)21(30)29-19(26-11)16(12-7-4-3-5-8-12)18(28-29)22(23,24)25/h3-10,16,18-19,26,28H,1-2H3.
What are the key properties of 5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 492.48 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4-methylsulfonyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).