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

C29H27N3O4 — CID 134809727

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCc1nn2c(c1-c1ccccc1OCc1ccccc1)N(C(=O)Cc1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C29H27N3O4/c1-20-28(23-10-5-6-11-24(23)34-18-21-8-3-2-4-9-21)29-31(14-7-15-32(29)30-20)27(33)17-22-12-13-25-26(16-22)36-19-35-25/h2-6,8-13,16H,7,14-15,17-19H2,1H3
InChIKeyUZMOLFNHKVFZND-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.15
Rot. Bonds6

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

2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 134809727) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
PubChem CID134809727
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCc1nn2c(c1-c1ccccc1OCc1ccccc1)N(C(=O)Cc1ccc3c(c1)OCO3)CCC2
InChIInChI=1S/C29H27N3O4/c1-20-28(23-10-5-6-11-24(23)34-18-21-8-3-2-4-9-21)29-31(14-7-15-32(29)30-20)27(33)17-22-12-13-25-26(16-22)36-19-35-25/h2-6,8-13,16H,7,14-15,17-19H2,1H3
InChIKeyUZMOLFNHKVFZND-UHFFFAOYSA-N
XLogP5.15
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 134809727) is 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is Cc1nn2c(c1-c1ccccc1OCc1ccccc1)N(C(=O)Cc1ccc3c(c1)OCO3)CCC2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
The InChIKey is UZMOLFNHKVFZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-20-28(23-10-5-6-11-24(23)34-18-21-8-3-2-4-9-21)29-31(14-7-15-32(29)30-20)27(33)17-22-12-13-25-26(16-22)36-19-35-25/h2-6,8-13,16H,7,14-15,17-19H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 481.55 g/mol, XLogP of 5.15, 6 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-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 134809727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).