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

C23H25N5O — CID 11639637

IUPAC(NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCN1CCC(n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)CC1
InChIInChI=1S/C23H25N5O/c1-27-12-8-19(9-13-27)28-15-21(23(25-28)16-6-10-24-11-7-16)18-2-4-20-17(14-18)3-5-22(20)26-29/h2,4,6-7,10-11,14-15,19,29H,3,5,8-9,12-13H2,1H3/b26-22+
InChIKeyHRKVZMGUPVYSKL-XTCLZLMSSA-N
MW387.49 g/mol
LogP4.00
Rot. Bonds3

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

(NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 11639637) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is (NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID11639637
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name(NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCN1CCC(n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)CC1
InChIInChI=1S/C23H25N5O/c1-27-12-8-19(9-13-27)28-15-21(23(25-28)16-6-10-24-11-7-16)18-2-4-20-17(14-18)3-5-22(20)26-29/h2,4,6-7,10-11,14-15,19,29H,3,5,8-9,12-13H2,1H3/b26-22+
InChIKeyHRKVZMGUPVYSKL-XTCLZLMSSA-N
XLogP4.00
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.00
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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Related Compounds

Gdc-0879
CID 11717001
(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
CID 11653652
(E)-5-(1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
CID 25093303
Pyrazole-based inhibitor, 31
CID 135399664
Pyrazole-based inhibitor, 32
CID 135505774
Pyrazole-based inhibitor, 2b
CID 90967078
Pyrazole-based inhibitor, 1
CID 91051236
2-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethan-1-ol
CID 91448975
trans-(1S,2S)-2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclopentan-1-ol
CID 11545261
3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]propane-1,2-diol
CID 11566757
(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 11616462
(NE)-N-[5-[1-(oxan-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 11624965

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 11639637) is (NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is CN1CCC(n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)CC1.
What is the InChIKey of (NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is HRKVZMGUPVYSKL-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H25N5O/c1-27-12-8-19(9-13-27)28-15-21(23(25-28)16-6-10-24-11-7-16)18-2-4-20-17(14-18)3-5-22(20)26-29/h2,4,6-7,10-11,14-15,19,29H,3,5,8-9,12-13H2,1H3/b26-22+.
What are the key properties of (NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[5-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 387.49 g/mol, XLogP of 4.00, 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-(1-methylpiperidin-4-yl)-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 11639637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).