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

C22H19F3N4O2 — CID 155884015

IUPAC5-methyl-6-(4-methyl-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(C)cccc3o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H19F3N4O2/c1-11-7-6-10-14-17(11)27-20(31-14)15-12(2)26-19-16(13-8-4-3-5-9-13)18(22(23,24)25)28-29(19)21(15)30/h3-10,16,18-19,26,28H,1-2H3
InChIKeyCOZYMVOBUBAWRX-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.86
Rot. Bonds2

About 5-methyl-6-(4-methyl-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-methyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884015) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 5-methyl-6-(4-methyl-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-methyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884015
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name5-methyl-6-(4-methyl-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(C)cccc3o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C22H19F3N4O2/c1-11-7-6-10-14-17(11)27-20(31-14)15-12(2)26-19-16(13-8-4-3-5-9-13)18(22(23,24)25)28-29(19)21(15)30/h3-10,16,18-19,26,28H,1-2H3
InChIKeyCOZYMVOBUBAWRX-UHFFFAOYSA-N
XLogP3.86
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(4-methyl-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-methyl-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884015) is 5-methyl-6-(4-methyl-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-methyl-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-methyl-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(C)cccc3o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 5-methyl-6-(4-methyl-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 COZYMVOBUBAWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-11-7-6-10-14-17(11)27-20(31-14)15-12(2)26-19-16(13-8-4-3-5-9-13)18(22(23,24)25)28-29(19)21(15)30/h3-10,16,18-19,26,28H,1-2H3.
What are the key properties of 5-methyl-6-(4-methyl-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-methyl-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 428.41 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4-methyl-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 155884015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).