N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide

C27H25N5O3 — CID 108746806

IUPACN-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2c(C#N)cnn2-c2cc(C)c3cc(C)cc(C)c3n2)cc1
InChIInChI=1S/C27H25N5O3/c1-16-11-18(3)26-22(12-16)17(2)13-24(30-26)32-27(20(14-28)15-29-32)31-25(34)10-9-23(33)19-5-7-21(35-4)8-6-19/h5-8,11-13,15H,9-10H2,1-4H3,(H,31,34)
InChIKeyQWWFGNYSPCZXGF-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.83
Rot. Bonds7

About N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide

N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide (PubChem CID 108746806) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
PubChem CID108746806
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC NameN-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
SMILESCOc1ccc(C(=O)CCC(=O)Nc2c(C#N)cnn2-c2cc(C)c3cc(C)cc(C)c3n2)cc1
InChIInChI=1S/C27H25N5O3/c1-16-11-18(3)26-22(12-16)17(2)13-24(30-26)32-27(20(14-28)15-29-32)31-25(34)10-9-23(33)19-5-7-21(35-4)8-6-19/h5-8,11-13,15H,9-10H2,1-4H3,(H,31,34)
InChIKeyQWWFGNYSPCZXGF-UHFFFAOYSA-N
XLogP4.83
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108746795
3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746786
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108747495
N'-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-N-(4-fluorophenyl)butanediamide
CID 108768998
2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108746813
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
CID 108769476
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108768995
ethyl 5-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carboxylate
CID 108747152
3-[butyl(methyl)amino]-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746807
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-1,3-benzoxazole-5-carboxamide
CID 108806804
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-3-(4-ethylphenoxy)propanamide
CID 108747339
2-cyano-N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108769426

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide?
The IUPAC name of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide (CID 108746806) is N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide?
The canonical SMILES for N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)Nc2c(C#N)cnn2-c2cc(C)c3cc(C)cc(C)c3n2)cc1.
What is the InChIKey of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide?
The InChIKey is QWWFGNYSPCZXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-16-11-18(3)26-22(12-16)17(2)13-24(30-26)32-27(20(14-28)15-29-32)31-25(34)10-9-23(33)19-5-7-21(35-4)8-6-19/h5-8,11-13,15H,9-10H2,1-4H3,(H,31,34).
What are the key properties of N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide?
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide has a molecular weight of 467.53 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 108746806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).