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

C28H22N6O2 — CID 134305926

IUPAC5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3cnc[nH]3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H22N6O2/c1-36-21-14-12-19(13-15-21)24-26(31-22-16-29-17-30-22)32-27-23(18-8-4-2-5-9-18)25(33-34(27)28(24)35)20-10-6-3-7-11-20/h2-17,31,33H,1H3,(H,29,30)
InChIKeyXMXYGKKPPHNDFX-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.50
Rot. Bonds6

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

5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134305926) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134305926
Molecular FormulaC28H22N6O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3cnc[nH]3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H22N6O2/c1-36-21-14-12-19(13-15-21)24-26(31-22-16-29-17-30-22)32-27-23(18-8-4-2-5-9-18)25(33-34(27)28(24)35)20-10-6-3-7-11-20/h2-17,31,33H,1H3,(H,29,30)
InChIKeyXMXYGKKPPHNDFX-UHFFFAOYSA-N
XLogP5.50
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134305926) is 5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3cnc[nH]3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XMXYGKKPPHNDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2/c1-36-21-14-12-19(13-15-21)24-26(31-22-16-29-17-30-22)32-27-23(18-8-4-2-5-9-18)25(33-34(27)28(24)35)20-10-6-3-7-11-20/h2-17,31,33H,1H3,(H,29,30).
What are the key properties of 5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 474.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-5-ylamino)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134305926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).