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

C20H21N5O — CID 11660270

IUPAC(NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESNCCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C20H21N5O/c21-8-1-11-25-13-18(20(23-25)14-6-9-22-10-7-14)16-2-4-17-15(12-16)3-5-19(17)24-26/h2,4,6-7,9-10,12-13,26H,1,3,5,8,11,21H2/b24-19+
InChIKeyXBYGGIAFXHDSJP-LYBHJNIJSA-N
MW347.42 g/mol
LogP3.09
Rot. Bonds5

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

(NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 11660270) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID11660270
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESNCCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C20H21N5O/c21-8-1-11-25-13-18(20(23-25)14-6-9-22-10-7-14)16-2-4-17-15(12-16)3-5-19(17)24-26/h2,4,6-7,9-10,12-13,26H,1,3,5,8,11,21H2/b24-19+
InChIKeyXBYGGIAFXHDSJP-LYBHJNIJSA-N
XLogP3.09
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.09
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 (NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 11660270) is (NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is NCCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1.
What is the InChIKey of (NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is XBYGGIAFXHDSJP-LYBHJNIJSA-N. The full InChI is InChI=1S/C20H21N5O/c21-8-1-11-25-13-18(20(23-25)14-6-9-22-10-7-14)16-2-4-17-15(12-16)3-5-19(17)24-26/h2,4,6-7,9-10,12-13,26H,1,3,5,8,11,21H2/b24-19+.
What are the key properties of (NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 347.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-[1-(3-aminopropyl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 11660270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).