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

C22H23F3N4O2 — CID 155883991

IUPAC5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(o2)CCCC3)C(=O)N2NC(C(F)(F)F)C(c3cccc(C)c3)C2N1
InChIInChI=1S/C22H23F3N4O2/c1-11-6-5-7-13(10-11)17-18(22(23,24)25)28-29-19(17)26-12(2)16(21(29)30)20-27-14-8-3-4-9-15(14)31-20/h5-7,10,17-19,26,28H,3-4,8-9H2,1-2H3
InChIKeyFRDGGFNAMFUMSY-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.58
Rot. Bonds2

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

5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155883991) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155883991
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(o2)CCCC3)C(=O)N2NC(C(F)(F)F)C(c3cccc(C)c3)C2N1
InChIInChI=1S/C22H23F3N4O2/c1-11-6-5-7-13(10-11)17-18(22(23,24)25)28-29-19(17)26-12(2)16(21(29)30)20-27-14-8-3-4-9-15(14)31-20/h5-7,10,17-19,26,28H,3-4,8-9H2,1-2H3
InChIKeyFRDGGFNAMFUMSY-UHFFFAOYSA-N
XLogP3.58
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155883991) is 5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(c2nc3c(o2)CCCC3)C(=O)N2NC(C(F)(F)F)C(c3cccc(C)c3)C2N1.
What is the InChIKey of 5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FRDGGFNAMFUMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-11-6-5-7-13(10-11)17-18(22(23,24)25)28-29-19(17)26-12(2)16(21(29)30)20-27-14-8-3-4-9-15(14)31-20/h5-7,10,17-19,26,28H,3-4,8-9H2,1-2H3.
What are the key properties of 5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 432.45 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-methylphenyl)-6-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155883991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).