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

C28H27N3O4 — CID 134810064

IUPAC2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1ccc(OCC(=O)O)cc1)CCC2
InChIInChI=1S/C28H27N3O4/c1-20-27(24-10-5-6-11-25(24)35-23-8-3-2-4-9-23)28-30(16-7-17-31(28)29-20)18-21-12-14-22(15-13-21)34-19-26(32)33/h2-6,8-15H,7,16-19H2,1H3,(H,32,33)
InChIKeyPLKLONIMTQHPGV-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.52
Rot. Bonds8

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

2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid (PubChem CID 134810064) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid
PubChem CID134810064
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid
SMILESCc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1ccc(OCC(=O)O)cc1)CCC2
InChIInChI=1S/C28H27N3O4/c1-20-27(24-10-5-6-11-25(24)35-23-8-3-2-4-9-23)28-30(16-7-17-31(28)29-20)18-21-12-14-22(15-13-21)34-19-26(32)33/h2-6,8-15H,7,16-19H2,1H3,(H,32,33)
InChIKeyPLKLONIMTQHPGV-UHFFFAOYSA-N
XLogP5.52
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid (CID 134810064) is 2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid is Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1ccc(OCC(=O)O)cc1)CCC2.
What is the InChIKey of 2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid?
The InChIKey is PLKLONIMTQHPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-20-27(24-10-5-6-11-25(24)35-23-8-3-2-4-9-23)28-30(16-7-17-31(28)29-20)18-21-12-14-22(15-13-21)34-19-26(32)33/h2-6,8-15H,7,16-19H2,1H3,(H,32,33).
What are the key properties of 2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid?
2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid has a molecular weight of 469.54 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 134810064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).