2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol

C18H24N6O — CID 156887981

IUPAC2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC/C(=N\N=C(/C)N1CCNCC1)c1ccc(-c2cn[nH]c2)cc1O
InChIInChI=1S/C18H24N6O/c1-3-17(23-22-13(2)24-8-6-19-7-9-24)16-5-4-14(10-18(16)25)15-11-20-21-12-15/h4-5,10-12,19,25H,3,6-9H2,1-2H3,(H,20,21)/b22-13+,23-17+
InChIKeyJHOBBYILBGKEIR-FQLUOEGPSA-N
MW340.43 g/mol
LogP2.22
Rot. Bonds4

About 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol

2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 156887981) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID156887981
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC/C(=N\N=C(/C)N1CCNCC1)c1ccc(-c2cn[nH]c2)cc1O
InChIInChI=1S/C18H24N6O/c1-3-17(23-22-13(2)24-8-6-19-7-9-24)16-5-4-14(10-18(16)25)15-11-20-21-12-15/h4-5,10-12,19,25H,3,6-9H2,1-2H3,(H,20,21)/b22-13+,23-17+
InChIKeyJHOBBYILBGKEIR-FQLUOEGPSA-N
XLogP2.22
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
CID 153348753
[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-piperazin-1-ylmethanone
CID 137464824
2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887697
2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenol
CID 156887987
cyclobutane;ethane;2-[(E)-C-ethenyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-[(Z)-1-methyliminopent-2-en-2-yl]phenol;propane
CID 156887332
2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
CID 168830199
1-[1-(1H-pyrazol-4-yl)propyl]piperazine
CID 53407648
N,N-dimethyl-2-prop-1-en-2-yl-5-(1H-pyrazol-4-yl)aniline
CID 123697560
2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 153383348
2-[(E)-1-(1H-pyrazol-4-yl)propylideneamino]guanidine
CID 137266602
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154988105
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol (CID 156887981) is 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol is CC/C(=N\N=C(/C)N1CCNCC1)c1ccc(-c2cn[nH]c2)cc1O.
What is the InChIKey of 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is JHOBBYILBGKEIR-FQLUOEGPSA-N. The full InChI is InChI=1S/C18H24N6O/c1-3-17(23-22-13(2)24-8-6-19-7-9-24)16-5-4-14(10-18(16)25)15-11-20-21-12-15/h4-5,10-12,19,25H,3,6-9H2,1-2H3,(H,20,21)/b22-13+,23-17+.
What are the key properties of 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?
2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 340.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-ethyl-N-[(E)-1-piperazin-1-ylethylideneamino]carbonimidoyl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 156887981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).