(2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine

C21H27N5 — CID 129229730

IUPAC(2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine
SMILES[H]/N=C(/c1ccc(Cn2ncc(=C/C=N/C)/c2=C\C)cc1)N1CCCCC1
InChIInChI=1S/C21H27N5/c1-3-20-19(11-12-23-2)15-24-26(20)16-17-7-9-18(10-8-17)21(22)25-13-5-4-6-14-25/h3,7-12,15,22H,4-6,13-14,16H2,1-2H3/b19-11-,20-3+,22-21-,23-12+
InChIKeyGAMGPWIESCLFKB-SITGVRILSA-N
MW349.48 g/mol
LogP2.02
Rot. Bonds4

About (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine

(2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine (PubChem CID 129229730) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine.

Molecular Properties

Compound Name(2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine
PubChem CID129229730
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name(2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine
SMILES[H]/N=C(/c1ccc(Cn2ncc(=C/C=N/C)/c2=C\C)cc1)N1CCCCC1
InChIInChI=1S/C21H27N5/c1-3-20-19(11-12-23-2)15-24-26(20)16-17-7-9-18(10-8-17)21(22)25-13-5-4-6-14-25/h3,7-12,15,22H,4-6,13-14,16H2,1-2H3/b19-11-,20-3+,22-21-,23-12+
InChIKeyGAMGPWIESCLFKB-SITGVRILSA-N
XLogP2.02
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine?
The IUPAC name of (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine (CID 129229730) is (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine.
What is the SMILES notation for (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine?
The canonical SMILES for (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine is [H]/N=C(/c1ccc(Cn2ncc(=C/C=N/C)/c2=C\C)cc1)N1CCCCC1.
What is the InChIKey of (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine?
The InChIKey is GAMGPWIESCLFKB-SITGVRILSA-N. The full InChI is InChI=1S/C21H27N5/c1-3-20-19(11-12-23-2)15-24-26(20)16-17-7-9-18(10-8-17)21(22)25-13-5-4-6-14-25/h3,7-12,15,22H,4-6,13-14,16H2,1-2H3/b19-11-,20-3+,22-21-,23-12+.
What are the key properties of (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine?
(2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine has a molecular weight of 349.48 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5E)-5-ethylidene-1-[[4-(piperidine-1-carboximidoyl)phenyl]methyl]pyrazol-4-ylidene]-N-methylethanimine is sourced from PubChem (CID 129229730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).