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

C27H27N3O2 — CID 134808843

IUPAC3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
SMILESCc1nn2c(c1-c1ccccc1OCc1ccccc1)N(Cc1cccc(O)c1)CCC2
InChIInChI=1S/C27H27N3O2/c1-20-26(24-13-5-6-14-25(24)32-19-21-9-3-2-4-10-21)27-29(15-8-16-30(27)28-20)18-22-11-7-12-23(31)17-22/h2-7,9-14,17,31H,8,15-16,18-19H2,1H3
InChIKeySGZOMGSXAANWNI-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.55
Rot. Bonds6

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

3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol (PubChem CID 134808843) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
PubChem CID134808843
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
SMILESCc1nn2c(c1-c1ccccc1OCc1ccccc1)N(Cc1cccc(O)c1)CCC2
InChIInChI=1S/C27H27N3O2/c1-20-26(24-13-5-6-14-25(24)32-19-21-9-3-2-4-10-21)27-29(15-8-16-30(27)28-20)18-22-11-7-12-23(31)17-22/h2-7,9-14,17,31H,8,15-16,18-19H2,1H3
InChIKeySGZOMGSXAANWNI-UHFFFAOYSA-N
XLogP5.55
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.55
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-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
The IUPAC name of 3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol (CID 134808843) is 3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol.
What is the SMILES notation for 3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
The canonical SMILES for 3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol is Cc1nn2c(c1-c1ccccc1OCc1ccccc1)N(Cc1cccc(O)c1)CCC2.
What is the InChIKey of 3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
The InChIKey is SGZOMGSXAANWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-20-26(24-13-5-6-14-25(24)32-19-21-9-3-2-4-10-21)27-29(15-8-16-30(27)28-20)18-22-11-7-12-23(31)17-22/h2-7,9-14,17,31H,8,15-16,18-19H2,1H3.
What are the key properties of 3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
3-[[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol has a molecular weight of 425.53 g/mol, XLogP of 5.55, 6 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-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol is sourced from PubChem (CID 134808843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).