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

C26H25N3O2 — CID 134807340

IUPAC3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1cccc(O)c1)CCC2
InChIInChI=1S/C26H25N3O2/c1-19-25(23-13-5-6-14-24(23)31-22-11-3-2-4-12-22)26-28(15-8-16-29(26)27-19)18-20-9-7-10-21(30)17-20/h2-7,9-14,17,30H,8,15-16,18H2,1H3
InChIKeyQMMOCYGSPZMHEJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.77
Rot. Bonds5

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

3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol (PubChem CID 134807340) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
PubChem CID134807340
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1cccc(O)c1)CCC2
InChIInChI=1S/C26H25N3O2/c1-19-25(23-13-5-6-14-24(23)31-22-11-3-2-4-12-22)26-28(15-8-16-29(26)27-19)18-20-9-7-10-21(30)17-20/h2-7,9-14,17,30H,8,15-16,18H2,1H3
InChIKeyQMMOCYGSPZMHEJ-UHFFFAOYSA-N
XLogP5.77
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
The IUPAC name of 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol (CID 134807340) is 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol.
What is the SMILES notation for 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
The canonical SMILES for 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol is Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1cccc(O)c1)CCC2.
What is the InChIKey of 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
The InChIKey is QMMOCYGSPZMHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-19-25(23-13-5-6-14-24(23)31-22-11-3-2-4-12-22)26-28(15-8-16-29(26)27-19)18-20-9-7-10-21(30)17-20/h2-7,9-14,17,30H,8,15-16,18H2,1H3.
What are the key properties of 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol has a molecular weight of 411.51 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol is sourced from PubChem (CID 134807340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).