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

C27H21N7O3 — CID 134307428

IUPAC5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3nonc3N)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C27H21N7O3/c1-36-19-14-12-17(13-15-19)21-24(29-25-23(28)32-37-33-25)30-26-20(16-8-4-2-5-9-16)22(31-34(26)27(21)35)18-10-6-3-7-11-18/h2-15,31H,1H3,(H2,28,32)(H,29,33)
InChIKeyQIUWKWPURMQWLQ-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.74
Rot. Bonds6

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

5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307428) has the molecular formula C27H21N7O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is 5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307428
Molecular FormulaC27H21N7O3
Molecular Weight491.51 g/mol
Exact Mass491.17
IUPAC Name5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3nonc3N)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C27H21N7O3/c1-36-19-14-12-17(13-15-19)21-24(29-25-23(28)32-37-33-25)30-26-20(16-8-4-2-5-9-16)22(31-34(26)27(21)35)18-10-6-3-7-11-18/h2-15,31H,1H3,(H2,28,32)(H,29,33)
InChIKeyQIUWKWPURMQWLQ-UHFFFAOYSA-N
XLogP4.74
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307247
6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134305988
6-(4-methoxyphenyl)-2,3-diphenyl-5-(2H-triazol-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134306322
6-(4-Methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
CID 135636770
1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine
CID 155555307
1-hydroxy-2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]guanidine
CID 154004228
5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-2,4-dihydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134320131

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307428) is 5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3nonc3N)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QIUWKWPURMQWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O3/c1-36-19-14-12-17(13-15-19)21-24(29-25-23(28)32-37-33-25)30-26-20(16-8-4-2-5-9-16)22(31-34(26)27(21)35)18-10-6-3-7-11-18/h2-15,31H,1H3,(H2,28,32)(H,29,33).
What are the key properties of 5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 491.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).