2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile

C23H21ClN6O3 — CID 91568291

IUPAC2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile
SMILESCCOc1cc(C2=NN(C(=O)c3ccc(/N=N/C(C#N)C#N)cc3Cl)CCC2)ccc1OC
InChIInChI=1S/C23H21ClN6O3/c1-3-33-22-11-15(6-9-21(22)32-2)20-5-4-10-30(29-20)23(31)18-8-7-16(12-19(18)24)27-28-17(13-25)14-26/h6-9,11-12,17H,3-5,10H2,1-2H3/b28-27+
InChIKeyBHTICMSZQRWGLL-BYYHNAKLSA-N
MW464.91 g/mol
LogP4.89
Rot. Bonds7

About 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile

2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile (PubChem CID 91568291) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile.

Molecular Properties

Compound Name2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile
PubChem CID91568291
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile
SMILESCCOc1cc(C2=NN(C(=O)c3ccc(/N=N/C(C#N)C#N)cc3Cl)CCC2)ccc1OC
InChIInChI=1S/C23H21ClN6O3/c1-3-33-22-11-15(6-9-21(22)32-2)20-5-4-10-30(29-20)23(31)18-8-7-16(12-19(18)24)27-28-17(13-25)14-26/h6-9,11-12,17H,3-5,10H2,1-2H3/b28-27+
InChIKeyBHTICMSZQRWGLL-BYYHNAKLSA-N
XLogP4.89
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 11394068
2-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-3-fluorophenoxy]ethoxy]acetic acid
CID 59021406
[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone
CID 10163971
(5Z)-N-[4-[5-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]-4-methyl-1,3-thiazol-2-yl]anilino]-2H-tetrazole-5-carboximidoyl cyanide
CID 135581556
N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-4-[(4-nitrobenzoyl)amino]benzamide
CID 23433311
azane;4-[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-oxopropyl]phenolate;rubidium(1+)
CID 142838514
N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide
CID 23433313
tert-butyl N-[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10075101
N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide
CID 23433342
1-[2-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenoxy]ethyl]piperazin-2-one
CID 59021452
[(2S)-1-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamic acid
CID 68796243
N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide
CID 23433358

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile?
The IUPAC name of 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile (CID 91568291) is 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile.
What is the SMILES notation for 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile?
The canonical SMILES for 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile is CCOc1cc(C2=NN(C(=O)c3ccc(/N=N/C(C#N)C#N)cc3Cl)CCC2)ccc1OC.
What is the InChIKey of 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile?
The InChIKey is BHTICMSZQRWGLL-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H21ClN6O3/c1-3-33-22-11-15(6-9-21(22)32-2)20-5-4-10-30(29-20)23(31)18-8-7-16(12-19(18)24)27-28-17(13-25)14-26/h6-9,11-12,17H,3-5,10H2,1-2H3/b28-27+.
What are the key properties of 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile?
2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile has a molecular weight of 464.91 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]diazenyl]propanedinitrile is sourced from PubChem (CID 91568291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).