4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine

C27H27N3O — CID 134808231

IUPAC4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(c1-c1ccccc1OCc1ccccc1)N(Cc1ccccc1)CCC2
InChIInChI=1S/C27H27N3O/c1-21-26(24-15-8-9-16-25(24)31-20-23-13-6-3-7-14-23)27-29(17-10-18-30(27)28-21)19-22-11-4-2-5-12-22/h2-9,11-16H,10,17-20H2,1H3
InChIKeyHAVKRELRQJMMHC-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.85
Rot. Bonds6

About 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine

4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (PubChem CID 134808231) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
PubChem CID134808231
Molecular FormulaC27H27N3O
Molecular Weight409.53 g/mol
Exact Mass409.22
IUPAC Name4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(c1-c1ccccc1OCc1ccccc1)N(Cc1ccccc1)CCC2
InChIInChI=1S/C27H27N3O/c1-21-26(24-15-8-9-16-25(24)31-20-23-13-6-3-7-14-23)27-29(17-10-18-30(27)28-21)19-22-11-4-2-5-12-22/h2-9,11-16H,10,17-20H2,1H3
InChIKeyHAVKRELRQJMMHC-UHFFFAOYSA-N
XLogP5.85
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine (CID 134808231) is 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is Cc1nn2c(c1-c1ccccc1OCc1ccccc1)N(Cc1ccccc1)CCC2.
What is the InChIKey of 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
The InChIKey is HAVKRELRQJMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O/c1-21-26(24-15-8-9-16-25(24)31-20-23-13-6-3-7-14-23)27-29(17-10-18-30(27)28-21)19-22-11-4-2-5-12-22/h2-9,11-16H,10,17-20H2,1H3.
What are the key properties of 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine?
4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 409.53 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 134808231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).