N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide

C27H30Cl2N8O2 — CID 89321861

IUPACN-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NC=O)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C27H30Cl2N8O2/c1-7-36(8-2)18-9-10-22(23(13-18)32-16(3)39)33-34-26-19(14-30)25(27(4,5)6)35-37(26)24-20(28)11-17(31-15-38)12-21(24)29/h9-13,15H,7-8H2,1-6H3,(H,31,38)(H,32,39)/b34-33+
InChIKeyMNYLEQDJPIPJPJ-JEIPZWNWSA-N
MW569.50 g/mol
LogP7.14
Rot. Bonds9

About N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide

N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide (PubChem CID 89321861) has the molecular formula C27H30Cl2N8O2 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
PubChem CID89321861
Molecular FormulaC27H30Cl2N8O2
Molecular Weight569.50 g/mol
Exact Mass568.19
IUPAC NameN-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NC=O)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C27H30Cl2N8O2/c1-7-36(8-2)18-9-10-22(23(13-18)32-16(3)39)33-34-26-19(14-30)25(27(4,5)6)35-37(26)24-20(28)11-17(31-15-38)12-21(24)29/h9-13,15H,7-8H2,1-6H3,(H,31,38)(H,32,39)/b34-33+
InChIKeyMNYLEQDJPIPJPJ-JEIPZWNWSA-N
XLogP7.14
TPSA127.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-acetamido-4-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonic acid
CID 13007626
1-[2-[[1-(2-Chloro-5-cyano-4-isocyanophenyl)-4-cyano-3-phenylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]-3-methylurea
CID 18335329
sodium 4-[3-acetamido-4-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-N-ethylanilino]butane-1-sulfonate
CID 18335362
N-[2-[[1-(4-amino-2,6-dichlorophenyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide
CID 18335459
N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide
CID 18335465
N-[2-[[3-tert-butyl-4-cyano-1-[2,6-dichloro-4-(heptan-3-yloxymethylamino)phenyl]pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
CID 18335466
N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-nitrophenyl)pyrazol-5-yl]diazenyl]-5-[di(propan-2-yl)amino]phenyl]acetamide
CID 18335467
N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
CID 18335469
N-[4-[5-[[2-acetamido-4-(dioctylamino)phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]octanamide
CID 21039519
N-[2-[[1-(2-chloro-4-cyano-5-isocyanophenyl)-4-cyano-3-methylpyrazol-5-yl]diazenyl]-5-[2-cyanoethyl(octyl)amino]phenyl]acetamide
CID 21052368
N-[4-[5-[(2-acetamido-4-methylphenyl)diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]-2-ethylhexanamide
CID 21052372
Dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
CID 21351185

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
The IUPAC name of N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide (CID 89321861) is N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(NC=O)cc2Cl)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
The InChIKey is MNYLEQDJPIPJPJ-JEIPZWNWSA-N. The full InChI is InChI=1S/C27H30Cl2N8O2/c1-7-36(8-2)18-9-10-22(23(13-18)32-16(3)39)33-34-26-19(14-30)25(27(4,5)6)35-37(26)24-20(28)11-17(31-15-38)12-21(24)29/h9-13,15H,7-8H2,1-6H3,(H,31,38)(H,32,39)/b34-33+.
What are the key properties of N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 569.50 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-4-cyano-1-(2,6-dichloro-4-formamidophenyl)pyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 89321861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).