5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C18H13N5O3 — CID 135749570

IUPAC5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H13N5O3/c24-15-7-6-12(8-16(15)25)9-20-22-11-19-17-14(18(22)26)10-21-23(17)13-4-2-1-3-5-13/h1-11,24-25H/b20-9+
InChIKeyGRJUOSVOBRMGFE-AWQFTUOYSA-N
MW347.33 g/mol
LogP1.88
Rot. Bonds3

About 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135749570) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135749570
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H13N5O3/c24-15-7-6-12(8-16(15)25)9-20-22-11-19-17-14(18(22)26)10-21-23(17)13-4-2-1-3-5-13/h1-11,24-25H/b20-9+
InChIKeyGRJUOSVOBRMGFE-AWQFTUOYSA-N
XLogP1.88
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 135749561
5-[(Z)-(2-fluorophenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 9462122
5-[(Z)-(4-butoxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 9462061
5-[(Z)-(3-butoxy-4-methoxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 9461880
5-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 9462088
1-phenyl-5-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]pyrazolo[5,4-d]pyrimidin-4-one
CID 9462057
1-phenyl-5-pyrrol-1-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 2387016
5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine
CID 23855942
4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787504
4-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylphthalazin-1-one
CID 135513968
5-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 59355040
3-[(E)-(3-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 18229360

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 135749570) is 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GRJUOSVOBRMGFE-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c24-15-7-6-12(8-16(15)25)9-20-22-11-19-17-14(18(22)26)10-21-23(17)13-4-2-1-3-5-13/h1-11,24-25H/b20-9+.
What are the key properties of 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 347.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135749570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).