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

C20H20N4O3 — CID 44587191

IUPAC2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol
SMILESOCC(CO)n1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C20H20N4O3/c25-11-16(12-26)24-10-18(20(22-24)13-5-7-21-8-6-13)15-1-3-17-14(9-15)2-4-19(17)23-27/h1,3,5-10,16,25-27H,2,4,11-12H2/b23-19+
InChIKeyHPYJCCVZSKEWOQ-FCDQGJHFSA-N
MW364.41 g/mol
LogP2.26
Rot. Bonds5

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

2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol (PubChem CID 44587191) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol
PubChem CID44587191
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol
SMILESOCC(CO)n1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C20H20N4O3/c25-11-16(12-26)24-10-18(20(22-24)13-5-7-21-8-6-13)15-1-3-17-14(9-15)2-4-19(17)23-27/h1,3,5-10,16,25-27H,2,4,11-12H2/b23-19+
InChIKeyHPYJCCVZSKEWOQ-FCDQGJHFSA-N
XLogP2.26
TPSA103.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol (CID 44587191) is 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol is OCC(CO)n1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1.
What is the InChIKey of 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol?
The InChIKey is HPYJCCVZSKEWOQ-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-11-16(12-26)24-10-18(20(22-24)13-5-7-21-8-6-13)15-1-3-17-14(9-15)2-4-19(17)23-27/h1,3,5-10,16,25-27H,2,4,11-12H2/b23-19+.
What are the key properties of 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol?
2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol has a molecular weight of 364.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 44587191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).