N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide

C22H29N7O — CID 59936221

IUPACN-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide
SMILESCCn1nc(C)c(C#N)c1/N=N/c1cc2c(cc1NC(C)=O)N(C)C(C)(C)CC2C
InChIInChI=1S/C22H29N7O/c1-8-29-21(17(12-23)14(3)27-29)26-25-19-9-16-13(2)11-22(5,6)28(7)20(16)10-18(19)24-15(4)30/h9-10,13H,8,11H2,1-7H3,(H,24,30)/b26-25+
InChIKeyJIANNLVRPATRSY-OCEACIFDSA-N
MW407.52 g/mol
LogP5.18
Rot. Bonds4

About N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide

N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide (PubChem CID 59936221) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide
PubChem CID59936221
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC NameN-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide
SMILESCCn1nc(C)c(C#N)c1/N=N/c1cc2c(cc1NC(C)=O)N(C)C(C)(C)CC2C
InChIInChI=1S/C22H29N7O/c1-8-29-21(17(12-23)14(3)27-29)26-25-19-9-16-13(2)11-22(5,6)28(7)20(16)10-18(19)24-15(4)30/h9-10,13H,8,11H2,1-7H3,(H,24,30)/b26-25+
InChIKeyJIANNLVRPATRSY-OCEACIFDSA-N
XLogP5.18
TPSA98.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide?
The IUPAC name of N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide (CID 59936221) is N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide.
What is the SMILES notation for N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide?
The canonical SMILES for N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide is CCn1nc(C)c(C#N)c1/N=N/c1cc2c(cc1NC(C)=O)N(C)C(C)(C)CC2C.
What is the InChIKey of N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide?
The InChIKey is JIANNLVRPATRSY-OCEACIFDSA-N. The full InChI is InChI=1S/C22H29N7O/c1-8-29-21(17(12-23)14(3)27-29)26-25-19-9-16-13(2)11-22(5,6)28(7)20(16)10-18(19)24-15(4)30/h9-10,13H,8,11H2,1-7H3,(H,24,30)/b26-25+.
What are the key properties of N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide?
N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-cyano-1-ethyl-3-methylpyrazol-5-yl)diazenyl]-1,2,2,4-tetramethyl-3,4-dihydroquinolin-7-yl]acetamide is sourced from PubChem (CID 59936221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).