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

C22H20F2N4O3 — CID 155884005

IUPAC2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)F)NN4C3=O)nc12
InChIInChI=1S/C22H20F2N4O3/c1-11-15(21-26-17-13(30-2)9-6-10-14(17)31-21)22(29)28-20(25-11)16(18(27-28)19(23)24)12-7-4-3-5-8-12/h3-10,16,18-20,25,27H,1-2H3
InChIKeyGBCRPEBLCIJUFU-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.26
Rot. Bonds4

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

2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884005) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884005
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)F)NN4C3=O)nc12
InChIInChI=1S/C22H20F2N4O3/c1-11-15(21-26-17-13(30-2)9-6-10-14(17)31-21)22(29)28-20(25-11)16(18(27-28)19(23)24)12-7-4-3-5-8-12/h3-10,16,18-20,25,27H,1-2H3
InChIKeyGBCRPEBLCIJUFU-UHFFFAOYSA-N
XLogP3.26
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884005) is 2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2oc(C3=C(C)NC4C(c5ccccc5)C(C(F)F)NN4C3=O)nc12.
What is the InChIKey of 2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GBCRPEBLCIJUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-11-15(21-26-17-13(30-2)9-6-10-14(17)31-21)22(29)28-20(25-11)16(18(27-28)19(23)24)12-7-4-3-5-8-12/h3-10,16,18-20,25,27H,1-2H3.
What are the key properties of 2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 426.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).