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

C27H27N3O3 — CID 134807607

IUPAC2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
SMILESCOc1ccc(CN2CCCn3nc(C)c(-c4ccccc4Oc4ccccc4)c32)cc1O
InChIInChI=1S/C27H27N3O3/c1-19-26(22-11-6-7-12-24(22)33-21-9-4-3-5-10-21)27-29(15-8-16-30(27)28-19)18-20-13-14-25(32-2)23(31)17-20/h3-7,9-14,17,31H,8,15-16,18H2,1-2H3
InChIKeyHASXWYHIKAYNPX-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.78
Rot. Bonds6

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

2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol (PubChem CID 134807607) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
PubChem CID134807607
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
SMILESCOc1ccc(CN2CCCn3nc(C)c(-c4ccccc4Oc4ccccc4)c32)cc1O
InChIInChI=1S/C27H27N3O3/c1-19-26(22-11-6-7-12-24(22)33-21-9-4-3-5-10-21)27-29(15-8-16-30(27)28-19)18-20-13-14-25(32-2)23(31)17-20/h3-7,9-14,17,31H,8,15-16,18H2,1-2H3
InChIKeyHASXWYHIKAYNPX-UHFFFAOYSA-N
XLogP5.78
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,4-Dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzenol
CID 3782029
4-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 134805136
2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 134805838
2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
CID 134807136
3-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
CID 134807340
4-[[2-methyl-3-(2-phenylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
CID 134807663
3-[[2-methyl-3-(2-phenylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
CID 134808160
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
hNPR1 antagonist JS-8
CID 134809727
2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 134805063
4-(cyclopropylmethyl)-2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 134805836
2-methoxy-5-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
CID 134806770

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
The IUPAC name of 2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol (CID 134807607) is 2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol is COc1ccc(CN2CCCn3nc(C)c(-c4ccccc4Oc4ccccc4)c32)cc1O.
What is the InChIKey of 2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
The InChIKey is HASXWYHIKAYNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-19-26(22-11-6-7-12-24(22)33-21-9-4-3-5-10-21)27-29(15-8-16-30(27)28-19)18-20-13-14-25(32-2)23(31)17-20/h3-7,9-14,17,31H,8,15-16,18H2,1-2H3.
What are the key properties of 2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol?
2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol has a molecular weight of 441.53 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol is sourced from PubChem (CID 134807607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).