2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide

C29H25BrN4O — CID 44760121

IUPAC2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide
SMILESCc1ccccc1-n1nc(C)c(CNC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1C
InChIInChI=1S/C29H25BrN4O/c1-18-8-4-7-11-28(18)34-20(3)25(19(2)33-34)17-31-29(35)24-16-27(21-12-14-22(30)15-13-21)32-26-10-6-5-9-23(24)26/h4-16H,17H2,1-3H3,(H,31,35)
InChIKeyILWFNRVHJGNGSO-UHFFFAOYSA-N
MW525.45 g/mol
LogP6.71
Rot. Bonds5

About 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide

2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide (PubChem CID 44760121) has the molecular formula C29H25BrN4O and a molecular weight of 525.45 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide
PubChem CID44760121
Molecular FormulaC29H25BrN4O
Molecular Weight525.45 g/mol
Exact Mass524.12
IUPAC Name2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide
SMILESCc1ccccc1-n1nc(C)c(CNC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1C
InChIInChI=1S/C29H25BrN4O/c1-18-8-4-7-11-28(18)34-20(3)25(19(2)33-34)17-31-29(35)24-16-27(21-12-14-22(30)15-13-21)32-26-10-6-5-9-23(24)26/h4-16H,17H2,1-3H3,(H,31,35)
InChIKeyILWFNRVHJGNGSO-UHFFFAOYSA-N
XLogP6.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide (CID 44760121) is 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide is Cc1ccccc1-n1nc(C)c(CNC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1C.
What is the InChIKey of 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide?
The InChIKey is ILWFNRVHJGNGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN4O/c1-18-8-4-7-11-28(18)34-20(3)25(19(2)33-34)17-31-29(35)24-16-27(21-12-14-22(30)15-13-21)32-26-10-6-5-9-23(24)26/h4-16H,17H2,1-3H3,(H,31,35).
What are the key properties of 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide?
2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide has a molecular weight of 525.45 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 44760121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).