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

C24H20BrN5O — CID 108746813

IUPAC2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c2nc(-n3ncc(C#N)c3NC(=O)Cc3ccc(Br)cc3)cc(C)c2c1
InChIInChI=1S/C24H20BrN5O/c1-14-8-16(3)23-20(9-14)15(2)10-21(28-23)30-24(18(12-26)13-27-30)29-22(31)11-17-4-6-19(25)7-5-17/h4-10,13H,11H2,1-3H3,(H,29,31)
InChIKeyMCTUIESYEDEEHI-UHFFFAOYSA-N
MW474.36 g/mol
LogP5.16
Rot. Bonds4

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

2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide (PubChem CID 108746813) has the molecular formula C24H20BrN5O and a molecular weight of 474.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide
PubChem CID108746813
Molecular FormulaC24H20BrN5O
Molecular Weight474.36 g/mol
Exact Mass473.09
IUPAC Name2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide
SMILESCc1cc(C)c2nc(-n3ncc(C#N)c3NC(=O)Cc3ccc(Br)cc3)cc(C)c2c1
InChIInChI=1S/C24H20BrN5O/c1-14-8-16(3)23-20(9-14)15(2)10-21(28-23)30-24(18(12-26)13-27-30)29-22(31)11-17-4-6-19(25)7-5-17/h4-10,13H,11H2,1-3H3,(H,29,31)
InChIKeyMCTUIESYEDEEHI-UHFFFAOYSA-N
XLogP5.16
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108747436
N'-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-N-(4-fluorophenyl)butanediamide
CID 108768998
2-(4-acetamidophenyl)-N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108747345
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 108746806
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108768995
3-[butyl(methyl)amino]-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746807
3-(4-chlorophenoxy)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108746786
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108746795
2-cyano-N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108769426
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108747503
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-1,3-benzoxazole-5-carboxamide
CID 108806804
5-[(2-chloro-6-methylpyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile
CID 108778840

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide (CID 108746813) is 2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide is Cc1cc(C)c2nc(-n3ncc(C#N)c3NC(=O)Cc3ccc(Br)cc3)cc(C)c2c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide?
The InChIKey is MCTUIESYEDEEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O/c1-14-8-16(3)23-20(9-14)15(2)10-21(28-23)30-24(18(12-26)13-27-30)29-22(31)11-17-4-6-19(25)7-5-17/h4-10,13H,11H2,1-3H3,(H,29,31).
What are the key properties of 2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide?
2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide has a molecular weight of 474.36 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 108746813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).