4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one

C18H16N4O2 — CID 44587295

IUPAC4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one
SMILESCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cc[nH]c(=O)c2)n1
InChIInChI=1S/C18H16N4O2/c1-22-10-15(18(20-22)13-6-7-19-17(23)9-13)12-2-4-14-11(8-12)3-5-16(14)21-24/h2,4,6-10,24H,3,5H2,1H3,(H,19,23)/b21-16+
InChIKeyVPUIGWUVOAHTDT-LTGZKZEYSA-N
MW320.35 g/mol
LogP2.57
Rot. Bonds2

About 4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one

4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one (PubChem CID 44587295) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one
PubChem CID44587295
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one
SMILESCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cc[nH]c(=O)c2)n1
InChIInChI=1S/C18H16N4O2/c1-22-10-15(18(20-22)13-6-7-19-17(23)9-13)12-2-4-14-11(8-12)3-5-16(14)21-24/h2,4,6-10,24H,3,5H2,1H3,(H,19,23)/b21-16+
InChIKeyVPUIGWUVOAHTDT-LTGZKZEYSA-N
XLogP2.57
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one (CID 44587295) is 4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one is Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cc[nH]c(=O)c2)n1.
What is the InChIKey of 4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one?
The InChIKey is VPUIGWUVOAHTDT-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-22-10-15(18(20-22)13-6-7-19-17(23)9-13)12-2-4-14-11(8-12)3-5-16(14)21-24/h2,4,6-10,24H,3,5H2,1H3,(H,19,23)/b21-16+.
What are the key properties of 4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one?
4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one has a molecular weight of 320.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-1-methylpyrazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 44587295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).