(NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

C22H22N4O2 — CID 11624965

IUPAC(NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESO/N=C1\CCc2cc(-c3cn(C4CCOCC4)nc3-c3ccncc3)ccc21
InChIInChI=1S/C22H22N4O2/c27-25-21-4-2-16-13-17(1-3-19(16)21)20-14-26(18-7-11-28-12-8-18)24-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,27H,2,4,7-8,11-12H2/b25-21+
InChIKeyRZCDDUDKDKUXLC-NJNXFGOHSA-N
MW374.44 g/mol
LogP4.09
Rot. Bonds3

About (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

(NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 11624965) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID11624965
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESO/N=C1\CCc2cc(-c3cn(C4CCOCC4)nc3-c3ccncc3)ccc21
InChIInChI=1S/C22H22N4O2/c27-25-21-4-2-16-13-17(1-3-19(16)21)20-14-26(18-7-11-28-12-8-18)24-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,27H,2,4,7-8,11-12H2/b25-21+
InChIKeyRZCDDUDKDKUXLC-NJNXFGOHSA-N
XLogP4.09
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 11624965) is (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is O/N=C1\CCc2cc(-c3cn(C4CCOCC4)nc3-c3ccncc3)ccc21.
What is the InChIKey of (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is RZCDDUDKDKUXLC-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-25-21-4-2-16-13-17(1-3-19(16)21)20-14-26(18-7-11-28-12-8-18)24-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,27H,2,4,7-8,11-12H2/b25-21+.
What are the key properties of (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 374.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 11624965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).