5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one

C29H23N7O2 — CID 137297508

IUPAC5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccc(N)nn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C29H23N7O2/c1-38-21-14-12-19(13-15-21)25-27(31-23-17-16-22(30)33-34-23)32-28-24(18-8-4-2-5-9-18)26(35-36(28)29(25)37)20-10-6-3-7-11-20/h2-17,32H,1H3,(H2,30,33)(H,31,34)
InChIKeyBNOZGSIUGXEYPP-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.15
Rot. Bonds6

About 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 137297508) has the molecular formula C29H23N7O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID137297508
Molecular FormulaC29H23N7O2
Molecular Weight501.55 g/mol
Exact Mass501.19
IUPAC Name5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccc(N)nn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C29H23N7O2/c1-38-21-14-12-19(13-15-21)25-27(31-23-17-16-22(30)33-34-23)32-28-24(18-8-4-2-5-9-18)26(35-36(28)29(25)37)20-10-6-3-7-11-20/h2-17,32H,1H3,(H2,30,33)(H,31,34)
InChIKeyBNOZGSIUGXEYPP-UHFFFAOYSA-N
XLogP5.15
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one (CID 137297508) is 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ccc(N)nn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1.
What is the InChIKey of 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BNOZGSIUGXEYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O2/c1-38-21-14-12-19(13-15-21)25-27(31-23-17-16-22(30)33-34-23)32-28-24(18-8-4-2-5-9-18)26(35-36(28)29(25)37)20-10-6-3-7-11-20/h2-17,32H,1H3,(H2,30,33)(H,31,34).
What are the key properties of 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 501.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-aminopyridazin-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 137297508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).