2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone

C28H25N3O4 — CID 134806169

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)Cc1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C28H25N3O4/c1-19-27(22-10-5-6-11-23(22)35-21-8-3-2-4-9-21)28-30(14-7-15-31(28)29-19)26(32)17-20-12-13-24-25(16-20)34-18-33-24/h2-6,8-13,16H,7,14-15,17-18H2,1H3
InChIKeyXKFHHMFNXUBILY-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.36
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 134806169) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
PubChem CID134806169
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)Cc1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C28H25N3O4/c1-19-27(22-10-5-6-11-23(22)35-21-8-3-2-4-9-21)28-30(14-7-15-31(28)29-19)26(32)17-20-12-13-24-25(16-20)34-18-33-24/h2-6,8-13,16H,7,14-15,17-18H2,1H3
InChIKeyXKFHHMFNXUBILY-UHFFFAOYSA-N
XLogP5.36
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 134806169) is 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)Cc1ccc3c(c1)OCO3)CCC2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The InChIKey is XKFHHMFNXUBILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-19-27(22-10-5-6-11-23(22)35-21-8-3-2-4-9-21)28-30(14-7-15-31(28)29-19)26(32)17-20-12-13-24-25(16-20)34-18-33-24/h2-6,8-13,16H,7,14-15,17-18H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 467.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 134806169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).