3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H17FN4O3 — CID 158958933

IUPAC3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(-c3c(C)nc4c(-c5cccc(F)c5)c(C)[nH]n4c3=O)nc12
InChIInChI=1S/C22H17FN4O3/c1-11-18(21-25-19-15(29-3)8-5-9-16(19)30-21)22(28)27-20(24-11)17(12(2)26-27)13-6-4-7-14(23)10-13/h4-10,26H,1-3H3
InChIKeyCDHNTRPAVDZLBX-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.26
Rot. Bonds3

About 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 158958933) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID158958933
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2oc(-c3c(C)nc4c(-c5cccc(F)c5)c(C)[nH]n4c3=O)nc12
InChIInChI=1S/C22H17FN4O3/c1-11-18(21-25-19-15(29-3)8-5-9-16(19)30-21)22(28)27-20(24-11)17(12(2)26-27)13-6-4-7-14(23)10-13/h4-10,26H,1-3H3
InChIKeyCDHNTRPAVDZLBX-UHFFFAOYSA-N
XLogP4.26
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 158958933) is 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2oc(-c3c(C)nc4c(-c5cccc(F)c5)c(C)[nH]n4c3=O)nc12.
What is the InChIKey of 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CDHNTRPAVDZLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-11-18(21-25-19-15(29-3)8-5-9-16(19)30-21)22(28)27-20(24-11)17(12(2)26-27)13-6-4-7-14(23)10-13/h4-10,26H,1-3H3.
What are the key properties of 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 404.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 158958933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).