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

C22H25N5O — CID 44587211

IUPAC(NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCN(C)CCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C22H25N5O/c1-26(2)12-3-13-27-15-20(22(24-27)16-8-10-23-11-9-16)18-4-6-19-17(14-18)5-7-21(19)25-28/h4,6,8-11,14-15,28H,3,5,7,12-13H2,1-2H3/b25-21+
InChIKeyWDTOWYPUXJXLOE-NJNXFGOHSA-N
MW375.48 g/mol
LogP3.69
Rot. Bonds6

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

(NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 44587211) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID44587211
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCN(C)CCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C22H25N5O/c1-26(2)12-3-13-27-15-20(22(24-27)16-8-10-23-11-9-16)18-4-6-19-17(14-18)5-7-21(19)25-28/h4,6,8-11,14-15,28H,3,5,7,12-13H2,1-2H3/b25-21+
InChIKeyWDTOWYPUXJXLOE-NJNXFGOHSA-N
XLogP3.69
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.69
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-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 44587211) is (NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is CN(C)CCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1.
What is the InChIKey of (NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is WDTOWYPUXJXLOE-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H25N5O/c1-26(2)12-3-13-27-15-20(22(24-27)16-8-10-23-11-9-16)18-4-6-19-17(14-18)5-7-21(19)25-28/h4,6,8-11,14-15,28H,3,5,7,12-13H2,1-2H3/b25-21+.
What are the key properties of (NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 375.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-[1-[3-(dimethylamino)propyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 44587211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).