4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one

C12H9FN6O — CID 135471527

IUPAC4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one
SMILESO=c1nc2[nH]ncc2c(N/N=C/c2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H9FN6O/c13-8-3-1-7(2-4-8)5-14-18-10-9-6-15-19-11(9)17-12(20)16-10/h1-6H,(H3,15,16,17,18,19,20)/b14-5+
InChIKeyGUJTVNPYDAGIPZ-LHHJGKSTSA-N
MW272.24 g/mol
LogP1.23
Rot. Bonds3

About 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one

4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 135471527) has the molecular formula C12H9FN6O and a molecular weight of 272.24 g/mol. Its IUPAC name is 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one
PubChem CID135471527
Molecular FormulaC12H9FN6O
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one
SMILESO=c1nc2[nH]ncc2c(N/N=C/c2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H9FN6O/c13-8-3-1-7(2-4-8)5-14-18-10-9-6-15-19-11(9)17-12(20)16-10/h1-6H,(H3,15,16,17,18,19,20)/b14-5+
InChIKeyGUJTVNPYDAGIPZ-LHHJGKSTSA-N
XLogP1.23
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one (CID 135471527) is 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one is O=c1nc2[nH]ncc2c(N/N=C/c2ccc(F)cc2)[nH]1.
What is the InChIKey of 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is GUJTVNPYDAGIPZ-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H9FN6O/c13-8-3-1-7(2-4-8)5-14-18-10-9-6-15-19-11(9)17-12(20)16-10/h1-6H,(H3,15,16,17,18,19,20)/b14-5+.
What are the key properties of 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one?
4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 272.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 135471527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).