3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C28H25N5O3 — CID 134307247

IUPAC3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccon3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H25N5O3/c1-35-21-14-12-19(13-15-21)24-26(29-22-16-17-36-32-22)30-27-23(18-8-4-2-5-9-18)25(31-33(27)28(24)34)20-10-6-3-7-11-20/h3,6-8,10-17,31H,2,4-5,9H2,1H3,(H,29,32)
InChIKeyZXEPTYQKDNUWQQ-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.05
Rot. Bonds6

About 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307247) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307247
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccon3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H25N5O3/c1-35-21-14-12-19(13-15-21)24-26(29-22-16-17-36-32-22)30-27-23(18-8-4-2-5-9-18)25(31-33(27)28(24)34)20-10-6-3-7-11-20/h3,6-8,10-17,31H,2,4-5,9H2,1H3,(H,29,32)
InChIKeyZXEPTYQKDNUWQQ-UHFFFAOYSA-N
XLogP6.05
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 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) is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ccon3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZXEPTYQKDNUWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-35-21-14-12-19(13-15-21)24-26(29-22-16-17-36-32-22)30-27-23(18-8-4-2-5-9-18)25(31-33(27)28(24)34)20-10-6-3-7-11-20/h3,6-8,10-17,31H,2,4-5,9H2,1H3,(H,29,32).
What are the key properties of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 479.54 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-(1,2-oxazol-3-ylamino)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).