3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol

C20H20N4O2 — CID 44587190

IUPAC3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol
SMILESOCCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C20H20N4O2/c25-11-1-10-24-13-18(20(22-24)14-6-8-21-9-7-14)16-2-4-17-15(12-16)3-5-19(17)23-26/h2,4,6-9,12-13,25-26H,1,3,5,10-11H2/b23-19+
InChIKeyCGDZXQIYUJFMAG-FCDQGJHFSA-N
MW348.41 g/mol
LogP3.12
Rot. Bonds5

About 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol

3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol (PubChem CID 44587190) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol
PubChem CID44587190
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol
SMILESOCCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C20H20N4O2/c25-11-1-10-24-13-18(20(22-24)14-6-8-21-9-7-14)16-2-4-17-15(12-16)3-5-19(17)23-26/h2,4,6-9,12-13,25-26H,1,3,5,10-11H2/b23-19+
InChIKeyCGDZXQIYUJFMAG-FCDQGJHFSA-N
XLogP3.12
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
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 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol (CID 44587190) is 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol is OCCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1.
What is the InChIKey of 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol?
The InChIKey is CGDZXQIYUJFMAG-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-11-1-10-24-13-18(20(22-24)14-6-8-21-9-7-14)16-2-4-17-15(12-16)3-5-19(17)23-26/h2,4,6-9,12-13,25-26H,1,3,5,10-11H2/b23-19+.
What are the key properties of 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol?
3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol has a molecular weight of 348.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 44587190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).