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

C23H22F3N5O2 — CID 155884032

IUPAC6-[4-(dimethylamino)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(N(C)C)cccc3o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C23H22F3N5O2/c1-12-16(21-28-18-14(30(2)3)10-7-11-15(18)33-21)22(32)31-20(27-12)17(13-8-5-4-6-9-13)19(29-31)23(24,25)26/h4-11,17,19-20,27,29H,1-3H3
InChIKeyYUJHOQWMUPUBDP-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.62
Rot. Bonds3

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

6-[4-(dimethylamino)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884032) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-1,3-benzoxazol-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-(dimethylamino)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884032
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name6-[4-(dimethylamino)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC1=C(c2nc3c(N(C)C)cccc3o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C23H22F3N5O2/c1-12-16(21-28-18-14(30(2)3)10-7-11-15(18)33-21)22(32)31-20(27-12)17(13-8-5-4-6-9-13)19(29-31)23(24,25)26/h4-11,17,19-20,27,29H,1-3H3
InChIKeyYUJHOQWMUPUBDP-UHFFFAOYSA-N
XLogP3.62
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)-1,3-benzoxazol-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-(dimethylamino)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884032) is 6-[4-(dimethylamino)-1,3-benzoxazol-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-(dimethylamino)-1,3-benzoxazol-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-(dimethylamino)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(c2nc3c(N(C)C)cccc3o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of 6-[4-(dimethylamino)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YUJHOQWMUPUBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-12-16(21-28-18-14(30(2)3)10-7-11-15(18)33-21)22(32)31-20(27-12)17(13-8-5-4-6-9-13)19(29-31)23(24,25)26/h4-11,17,19-20,27,29H,1-3H3.
What are the key properties of 6-[4-(dimethylamino)-1,3-benzoxazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[4-(dimethylamino)-1,3-benzoxazol-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 457.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)-1,3-benzoxazol-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 155884032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).