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

C28H23N7O2 — CID 134305929

IUPAC5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3cc(N)[nH]n3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H23N7O2/c1-37-20-14-12-18(13-15-20)24-26(30-22-16-21(29)32-33-22)31-27-23(17-8-4-2-5-9-17)25(34-35(27)28(24)36)19-10-6-3-7-11-19/h2-16,34H,1H3,(H4,29,30,32,33)
InChIKeyHVYUYOAZAFICCT-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.08
Rot. Bonds6

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

5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134305929) has the molecular formula C28H23N7O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134305929
Molecular FormulaC28H23N7O2
Molecular Weight489.54 g/mol
Exact Mass489.19
IUPAC Name5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3cc(N)[nH]n3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H23N7O2/c1-37-20-14-12-18(13-15-20)24-26(30-22-16-21(29)32-33-22)31-27-23(17-8-4-2-5-9-17)25(34-35(27)28(24)36)19-10-6-3-7-11-19/h2-16,34H,1H3,(H4,29,30,32,33)
InChIKeyHVYUYOAZAFICCT-UHFFFAOYSA-N
XLogP5.08
TPSA126.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134305929) is 5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3cc(N)[nH]n3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HVYUYOAZAFICCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2/c1-37-20-14-12-18(13-15-20)24-26(30-22-16-21(29)32-33-22)31-27-23(17-8-4-2-5-9-17)25(34-35(27)28(24)36)19-10-6-3-7-11-19/h2-16,34H,1H3,(H4,29,30,32,33).
What are the key properties of 5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 489.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-1H-pyrazol-3-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134305929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).