N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide

C26H25N5O3 — CID 108769476

IUPACN-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)cc1
InChIInChI=1S/C26H25N5O3/c1-17-6-4-7-22-18(2)14-23(29-25(17)22)31-26(19(15-27)16-28-31)30-24(32)8-5-13-34-21-11-9-20(33-3)10-12-21/h4,6-7,9-12,14,16H,5,8,13H2,1-3H3,(H,30,32)
InChIKeyAKUOUAOTBHOHAA-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.72
Rot. Bonds8

About N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide

N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide (PubChem CID 108769476) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
PubChem CID108769476
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)cc1
InChIInChI=1S/C26H25N5O3/c1-17-6-4-7-22-18(2)14-23(29-25(17)22)31-26(19(15-27)16-28-31)30-24(32)8-5-13-34-21-11-9-20(33-3)10-12-21/h4,6-7,9-12,14,16H,5,8,13H2,1-3H3,(H,30,32)
InChIKeyAKUOUAOTBHOHAA-UHFFFAOYSA-N
XLogP4.72
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide?
The IUPAC name of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide (CID 108769476) is N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide.
What is the SMILES notation for N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide?
The canonical SMILES for N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide is COc1ccc(OCCCC(=O)Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)cc1.
What is the InChIKey of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide?
The InChIKey is AKUOUAOTBHOHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17-6-4-7-22-18(2)14-23(29-25(17)22)31-26(19(15-27)16-28-31)30-24(32)8-5-13-34-21-11-9-20(33-3)10-12-21/h4,6-7,9-12,14,16H,5,8,13H2,1-3H3,(H,30,32).
What are the key properties of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide?
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide has a molecular weight of 455.52 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 108769476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).