3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

C23H27N5O — CID 166548556

IUPAC3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC=C(/C=c1/c(NCc2cccc(C#N)c2C)nnc(C)/c1=C/C)N1CCC(O)C1
InChIInChI=1S/C23H27N5O/c1-5-21-17(4)26-27-23(22(21)11-15(2)28-10-9-20(29)14-28)25-13-19-8-6-7-18(12-24)16(19)3/h5-8,11,20,29H,2,9-10,13-14H2,1,3-4H3,(H,25,27)/b21-5-,22-11+
InChIKeyBXALWCLGZMPGCP-CGBSBKKYSA-N
MW389.50 g/mol
LogP1.74
Rot. Bonds5

About 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile

3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 166548556) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
PubChem CID166548556
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile
SMILESC=C(/C=c1/c(NCc2cccc(C#N)c2C)nnc(C)/c1=C/C)N1CCC(O)C1
InChIInChI=1S/C23H27N5O/c1-5-21-17(4)26-27-23(22(21)11-15(2)28-10-9-20(29)14-28)25-13-19-8-6-7-18(12-24)16(19)3/h5-8,11,20,29H,2,9-10,13-14H2,1,3-4H3,(H,25,27)/b21-5-,22-11+
InChIKeyBXALWCLGZMPGCP-CGBSBKKYSA-N
XLogP1.74
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The IUPAC name of 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile (CID 166548556) is 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is C=C(/C=c1/c(NCc2cccc(C#N)c2C)nnc(C)/c1=C/C)N1CCC(O)C1.
What is the InChIKey of 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
The InChIKey is BXALWCLGZMPGCP-CGBSBKKYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-5-21-17(4)26-27-23(22(21)11-15(2)28-10-9-20(29)14-28)25-13-19-8-6-7-18(12-24)16(19)3/h5-8,11,20,29H,2,9-10,13-14H2,1,3-4H3,(H,25,27)/b21-5-,22-11+.
What are the key properties of 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile?
3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 389.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(4E,5E)-5-ethylidene-4-[2-(3-hydroxypyrrolidin-1-yl)prop-2-enylidene]-6-methylpyridazin-3-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 166548556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).