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

C24H27N5O — CID 44587235

IUPAC(NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCNC1CCCC(n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)C1
InChIInChI=1S/C24H27N5O/c1-25-19-3-2-4-20(14-19)29-15-22(24(27-29)16-9-11-26-12-10-16)18-5-7-21-17(13-18)6-8-23(21)28-30/h5,7,9-13,15,19-20,25,30H,2-4,6,8,14H2,1H3/b28-23+
InChIKeyNMCMBEJKNQYJAZ-WEMUOSSPSA-N
MW401.51 g/mol
LogP4.44
Rot. Bonds4

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

(NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 44587235) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID44587235
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCNC1CCCC(n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)C1
InChIInChI=1S/C24H27N5O/c1-25-19-3-2-4-20(14-19)29-15-22(24(27-29)16-9-11-26-12-10-16)18-5-7-21-17(13-18)6-8-23(21)28-30/h5,7,9-13,15,19-20,25,30H,2-4,6,8,14H2,1H3/b28-23+
InChIKeyNMCMBEJKNQYJAZ-WEMUOSSPSA-N
XLogP4.44
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.44
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-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 44587235) is (NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is CNC1CCCC(n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)C1.
What is the InChIKey of (NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is NMCMBEJKNQYJAZ-WEMUOSSPSA-N. The full InChI is InChI=1S/C24H27N5O/c1-25-19-3-2-4-20(14-19)29-15-22(24(27-29)16-9-11-26-12-10-16)18-5-7-21-17(13-18)6-8-23(21)28-30/h5,7,9-13,15,19-20,25,30H,2-4,6,8,14H2,1H3/b28-23+.
What are the key properties of (NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[5-[1-[3-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 401.51 g/mol, XLogP of 4.44, 4 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-(methylamino)cyclohexyl]-3-pyridin-4-ylpyrazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 44587235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).