2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide

C27H30N4O2 — CID 46323553

IUPAC2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide
SMILESCOc1ccc(-n2ncc(-c3cc(C(=O)NCCC(C)C)c4cc(C)ccc4n3)c2C)cc1
InChIInChI=1S/C27H30N4O2/c1-17(2)12-13-28-27(32)23-15-26(30-25-11-6-18(3)14-22(23)25)24-16-29-31(19(24)4)20-7-9-21(33-5)10-8-20/h6-11,14-17H,12-13H2,1-5H3,(H,28,32)
InChIKeyFFCVKCYXOXMEKX-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.49
Rot. Bonds7

About 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide

2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide (PubChem CID 46323553) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide
PubChem CID46323553
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide
SMILESCOc1ccc(-n2ncc(-c3cc(C(=O)NCCC(C)C)c4cc(C)ccc4n3)c2C)cc1
InChIInChI=1S/C27H30N4O2/c1-17(2)12-13-28-27(32)23-15-26(30-25-11-6-18(3)14-22(23)25)24-16-29-31(19(24)4)20-7-9-21(33-5)10-8-20/h6-11,14-17H,12-13H2,1-5H3,(H,28,32)
InChIKeyFFCVKCYXOXMEKX-UHFFFAOYSA-N
XLogP5.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 42749977
N-[(4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methylquinoline-4-carboxamide
CID 46323558
N-(2,5-dimethoxyphenyl)-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 46323601
6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]-N-(1-phenylethyl)quinoline-4-carboxamide
CID 46323602
6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]-N-[(1R)-1-phenylethyl]quinoline-4-carboxamide
CID 92869410
N-cyclohexyl-6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 46323629
2-(2,4-dimethoxyphenyl)-N-(3,3-diphenylpropyl)-6-methylquinoline-4-carboxamide
CID 3967008
6-methyl-N-(3-methylbutyl)-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42749636
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide
CID 50779234
N-(3-ethoxypropyl)-2-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 50780853
2-(4-methoxyphenyl)-6-methyl-N-pentylquinoline-4-carboxamide
CID 42749978
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 50779202

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide?
The IUPAC name of 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide (CID 46323553) is 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide is COc1ccc(-n2ncc(-c3cc(C(=O)NCCC(C)C)c4cc(C)ccc4n3)c2C)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide?
The InChIKey is FFCVKCYXOXMEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-17(2)12-13-28-27(32)23-15-26(30-25-11-6-18(3)14-22(23)25)24-16-29-31(19(24)4)20-7-9-21(33-5)10-8-20/h6-11,14-17H,12-13H2,1-5H3,(H,28,32).
What are the key properties of 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide?
2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methyl-N-(3-methylbutyl)quinoline-4-carboxamide is sourced from PubChem (CID 46323553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).